/20H2O/water CONF36

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	0.036916	-2.615376	0.867778
H	0.726935	-2.740793	0.182470
H	-0.771395	-3.040197	0.508297
H	0.007927	-0.758635	4.147769
H	-0.308696	-0.926960	0.657340
H	-3.103520	-0.808061	0.446349
O	-1.104796	-1.397014	-3.924745
H	-1.238584	-1.614216	-4.852651
O	-0.472875	-3.626353	-2.646128
H	0.369893	-3.402912	-2.202546
H	-0.870851	-2.251508	-3.472746
H	-1.122448	-3.669551	-1.921203
O	-0.371387	0.056476	0.624828
H	-1.049927	0.312162	1.294694
O	-0.563013	-0.059582	4.542149
H	-0.878961	-0.411274	5.379435
O	-3.611321	-1.319742	-0.191510
H	-3.450949	-0.861595	-1.052271
O	1.051951	2.243494	3.864967
H	0.523537	1.532104	4.262976
H	0.414007	2.731809	3.306721
O	1.156169	-1.800796	3.332102
H	1.642691	-1.062334	2.926217
H	0.701541	-2.208368	2.573756
O	0.757598	0.490389	-3.399203
H	0.958900	0.964266	-4.212699
H	0.124866	-0.219516	-3.660877
O	1.993923	0.562407	1.907268
H	1.147384	0.415311	1.426686
H	1.762071	1.223524	2.597735
O	-2.180689	-3.559924	-0.395950
H	-2.761258	-2.759982	-0.324696
H	-2.678087	-4.287305	-0.009570
O	-0.833496	3.416830	2.217741
H	-0.568313	3.612590	1.280454
H	-1.280633	4.207020	2.535389
O	1.790787	-2.888657	-1.212870
H	2.490273	-3.545087	-1.137628
H	2.232022	-2.051885	-1.519635
O	-2.127551	0.943630	2.486813
H	-1.675415	0.573067	3.269744
H	-1.792985	1.858097	2.417193
O	2.369367	3.644408	-1.255677
H	2.757888	2.838270	-0.855868
H	2.066343	3.352181	-2.120628
O	-1.034433	1.561910	-1.525981
H	-0.810325	0.967744	-0.773447
H	-0.375142	1.339347	-2.211627
O	3.402781	1.323067	-0.226944
H	4.333087	1.391078	0.012281
H	2.932741	1.086999	0.611537
O	-3.101547	-0.033742	-2.505080
H	-2.476909	0.634627	-2.161994
H	-2.528720	-0.609339	-3.044553
O	2.915164	-0.671436	-2.122631
H	2.185824	-0.257647	-2.626719
H	3.121245	-0.026274	-1.418468
O	-0.225757	3.906052	-0.320803
H	-0.585995	3.122513	-0.784211
H	0.728450	3.879888	-0.536690

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980562
O1	H3	0.981359
H4	O15	0.984979
H5	O13	0.985968
H6	O17	0.962571
O7	H11	0.994582
O7	H8	0.962333
O9	H12	0.974334
O9	H10	0.978238
O13	H14	0.987174
O15	H16	0.961540
O17	H18	0.988194
O19	H21	0.978296
O19	H20	0.971446
O22	H23	0.973022
O22	H24	0.973597
O25	H26	0.962734
O25	H27	0.986300
O28	H29	0.984492
O28	H30	0.983654
O31	H33	0.962173
O31	H32	0.990982
O34	H35	0.993555
O34	H36	0.961890
O37	H38	0.962207
O37	H39	0.994475
O40	H42	0.976233
O40	H41	0.977100
O43	H45	0.961957
O43	H44	0.980130
O46	H47	0.984665
O46	H48	0.976888
O49	H50	0.962976
O49	H51	0.989806
O52	H53	0.977035
O52	H54	0.974922
O55	H56	0.978398
O55	H57	0.977010
O58	H60	0.978674
O58	H59	0.979005

Solvation input


CPCM Dielectric	-0.12179013Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80543356	Eh
Nuclear Repulsion	2361.43772078	Eh
Electronic Energy	-3887.24315434	Eh
One Electron Energy	-6815.79717704	Eh
Two Electron Energy	2928.55402269	Eh
Potential Energy	-3041.90577012	Eh
Kinetic Energy	1516.10033656	Eh
Virial Ratio	2.00640136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.00127	0.20115	1.20242
y	-1.51733	-0.40771	-1.92504
z	-1.07868	-0.45451	-1.53320
μ [Debye]			6.96206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80543356	Eh
Dispersion correction	-0.02870811	Eh
Final Single Point Energy	-1525.63376553	Eh
CPCM Dielectric	-0.12179013	Eh
Nuclear Repulsion	2361.43772078	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	0.033930	-2.614856	0.867665
H	0.723865	-2.735830	0.181304
H	-0.771662	-3.042007	0.504779
H	0.007714	-0.758311	4.145955
H	-0.312147	-0.926423	0.658956
H	-3.097590	-0.809868	0.444700
O	-1.104086	-1.399505	-3.927500
H	-1.235463	-1.618042	-4.855408
O	-0.472340	-3.626631	-2.646566
H	0.368604	-3.401020	-2.200791
H	-0.868096	-2.252996	-3.474313
H	-1.122512	-3.670567	-1.922121
O	-0.373851	0.056998	0.625341
H	-1.047693	0.313834	1.299139
O	-0.558469	-0.057274	4.543261
H	-0.873078	-0.409322	5.381105
O	-3.607021	-1.319527	-0.193722
H	-3.446790	-0.860917	-1.054442
O	1.054487	2.243687	3.862969
H	0.523892	1.534554	4.262091
H	0.416448	2.732229	3.305199
O	1.155087	-1.799775	3.330751
H	1.641896	-1.063277	2.921564
H	0.697172	-2.206021	2.573578
O	0.752831	0.490421	-3.398708
H	0.954672	0.968860	-4.209387
H	0.120526	-0.218791	-3.663387
O	1.990205	0.563598	1.905599
H	1.142583	0.417395	1.426538
H	1.759675	1.224233	2.597319
O	-2.181795	-3.561106	-0.397706
H	-2.761757	-2.760295	-0.327178
H	-2.679957	-4.289371	-0.014046
O	-0.832674	3.419863	2.218496
H	-0.570344	3.614127	1.280043
H	-1.277225	4.211231	2.536989
O	1.790463	-2.885168	-1.212366
H	2.488752	-3.542907	-1.136479
H	2.232722	-2.049334	-1.521183
O	-2.127179	0.945702	2.488935
H	-1.672925	0.576325	3.271410
H	-1.789425	1.859107	2.417046
O	2.365618	3.636716	-1.254984
H	2.752811	2.831068	-0.853070
H	2.066743	3.343539	-2.121554
O	-1.034485	1.560308	-1.525232
H	-0.811723	0.966487	-0.771928
H	-0.373022	1.335599	-2.208317
O	3.406027	1.321722	-0.222480
H	4.336286	1.393210	0.014947
H	2.936398	1.080538	0.614676
O	-3.098408	-0.034435	-2.507285
H	-2.472446	0.630911	-2.159619
H	-2.523204	-0.608841	-3.045919
O	2.912222	-0.667915	-2.121877
H	2.182921	-0.253676	-2.625469
H	3.119727	-0.022101	-1.418907
O	-0.228230	3.904847	-0.319764
H	-0.588127	3.118672	-0.779329
H	0.725976	3.875583	-0.536527

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980682
O1	H3	0.981388
H4	O15	0.984819
H5	O13	0.985928
H6	O17	0.962733
O7	H11	0.994745
O7	H8	0.962305
O9	H12	0.974410
O9	H10	0.978163
O13	H14	0.986930
O15	H16	0.961717
O17	H18	0.988350
O19	H21	0.978200
O19	H20	0.971442
O22	H23	0.973060
O22	H24	0.973670
O25	H26	0.962727
O25	H27	0.986330
O28	H29	0.984550
O28	H30	0.983900
O31	H33	0.962149
O31	H32	0.991276
O34	H35	0.993604
O34	H36	0.961939
O37	H38	0.962282
O37	H39	0.994776
O40	H42	0.976501
O40	H41	0.977268
O43	H45	0.962405
O43	H44	0.980062
O46	H47	0.984740
O46	H48	0.977053
O49	H50	0.962738
O49	H51	0.989723
O52	H53	0.977438
O52	H54	0.975156
O55	H56	0.978304
O55	H57	0.976883
O58	H60	0.978954
O58	H59	0.979182

Solvation input


CPCM Dielectric	-0.12195817Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80570128	Eh
Nuclear Repulsion	2362.09695506	Eh
Electronic Energy	-3887.90265634	Eh
One Electron Energy	-6817.08807957	Eh
Two Electron Energy	2929.18542323	Eh
Potential Energy	-3041.90768808	Eh
Kinetic Energy	1516.10198680	Eh
Virial Ratio	2.00640044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01509	0.20288	1.21797
y	-1.52135	-0.40718	-1.92853
z	-1.07515	-0.45420	-1.52935
μ [Debye]			6.98028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80570128	Eh
Dispersion correction	-0.0287343	Eh
Final Single Point Energy	-1525.63388795	Eh
CPCM Dielectric	-0.12195817	Eh
Nuclear Repulsion	2362.09695506	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	0.025766	-2.612982	0.865839
H	0.714593	-2.732762	0.177899
H	-0.777380	-3.041919	0.499112
H	0.015933	-0.753782	4.147715
H	-0.319462	-0.924882	0.662975
H	-3.082269	-0.813469	0.439773
O	-1.100374	-1.404675	-3.934595
H	-1.228241	-1.625669	-4.862424
O	-0.470787	-3.626992	-2.648538
H	0.367339	-3.398031	-2.199238
H	-0.867213	-2.257601	-3.478029
H	-1.121631	-3.672225	-1.924510
O	-0.376808	0.058738	0.628688
H	-1.048903	0.318100	1.302699
O	-0.548928	-0.051846	4.545097
H	-0.860162	-0.402904	5.384883
O	-3.595219	-1.319881	-0.198697
H	-3.434533	-0.862364	-1.060219
O	1.061146	2.244905	3.858306
H	0.528425	1.537752	4.258568
H	0.421264	2.734164	3.303460
O	1.151440	-1.798721	3.326722
H	1.636494	-1.062558	2.914483
H	0.689995	-2.201892	2.569939
O	0.740900	0.493375	-3.396138
H	0.942134	0.978636	-4.202861
H	0.113576	-0.219279	-3.664386
O	1.984226	0.565077	1.903365
H	1.136238	0.419445	1.424258
H	1.753647	1.225984	2.595769
O	-2.184460	-3.565158	-0.404293
H	-2.762417	-2.762187	-0.332773
H	-2.683296	-4.295056	-0.024800
O	-0.830838	3.426636	2.221518
H	-0.572195	3.617004	1.280926
H	-1.270780	4.220611	2.540170
O	1.788466	-2.875790	-1.212021
H	2.487052	-3.533177	-1.134980
H	2.229212	-2.038618	-1.521354
O	-2.123487	0.951936	2.494097
H	-1.667723	0.583452	3.276335
H	-1.783850	1.865242	2.424093
O	2.355390	3.615312	-1.253197
H	2.748317	2.812811	-0.850465
H	2.061834	3.319434	-2.121283
O	-1.035853	1.555061	-1.520685
H	-0.811016	0.961178	-0.767723
H	-0.373427	1.328112	-2.203066
O	3.413777	1.315743	-0.211926
H	4.342915	1.393394	0.026550
H	2.937949	1.077360	0.622560
O	-3.088426	-0.037682	-2.510878
H	-2.460350	0.626878	-2.163188
H	-2.510988	-0.608644	-3.051740
O	2.905534	-0.659179	-2.121027
H	2.175339	-0.243608	-2.622043
H	3.115851	-0.014154	-1.418344
O	-0.233762	3.899023	-0.315827
H	-0.592970	3.111736	-0.774694
H	0.720195	3.866092	-0.535692

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980863
O1	H3	0.981590
H4	O15	0.984731
H5	O13	0.985887
H6	O17	0.962920
O7	H11	0.995138
O7	H8	0.962318
O9	H12	0.974608
O9	H10	0.978135
O13	H14	0.986545
O15	H16	0.961951
O17	H18	0.988616
O19	H21	0.978099
O19	H20	0.971631
O22	H23	0.973219
O22	H24	0.973755
O25	H26	0.962692
O25	H27	0.986594
O28	H29	0.984802
O28	H30	0.984575
O31	H33	0.962083
O31	H32	0.991923
O34	H35	0.993906
O34	H36	0.962021
O37	H38	0.962349
O37	H39	0.995390
O40	H42	0.976925
O40	H41	0.977444
O43	H45	0.962960
O43	H44	0.980098
O46	H47	0.984988
O46	H48	0.977731
O49	H50	0.962392
O49	H51	0.989750
O52	H53	0.978268
O52	H54	0.975686
O55	H56	0.978213
O55	H57	0.976757
O58	H60	0.979520
O58	H59	0.979495

Solvation input


CPCM Dielectric	-0.12205144Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80620184	Eh
Nuclear Repulsion	2363.98328149	Eh
Electronic Energy	-3889.78948333	Eh
One Electron Energy	-6820.83897625	Eh
Two Electron Energy	2931.04949292	Eh
Potential Energy	-3041.91073553	Eh
Kinetic Energy	1516.10453369	Eh
Virial Ratio	2.00639908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02721	0.20594	1.23314
y	-1.50923	-0.40619	-1.91543
z	-1.07646	-0.45364	-1.53010
μ [Debye]			6.97524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80620184	Eh
Dispersion correction	-0.02879909	Eh
Final Single Point Energy	-1525.63397421	Eh
CPCM Dielectric	-0.12205144	Eh
Nuclear Repulsion	2363.98328149	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	0.018125	-2.611202	0.864325
H	0.707573	-2.728637	0.176508
H	-0.783351	-3.042292	0.495909
H	0.017842	-0.749290	4.145371
H	-0.323804	-0.923173	0.664253
H	-3.070108	-0.816408	0.433592
O	-1.097071	-1.408944	-3.939810
H	-1.223741	-1.630160	-4.867800
O	-0.469279	-3.627844	-2.650636
H	0.367827	-3.396747	-2.200271
H	-0.860294	-2.261197	-3.483251
H	-1.121091	-3.672118	-1.927217
O	-0.379975	0.060737	0.631884
H	-1.050947	0.320222	1.307350
O	-0.539614	-0.044311	4.548794
H	-0.849333	-0.396779	5.388467
O	-3.584882	-1.321094	-0.204664
H	-3.424813	-0.863246	-1.066462
O	1.067376	2.247070	3.854438
H	0.534446	1.541027	4.257041
H	0.426068	2.737376	3.301955
O	1.147702	-1.796419	3.323503
H	1.633830	-1.061759	2.909389
H	0.687325	-2.201449	2.567004
O	0.732283	0.496217	-3.393814
H	0.931837	0.986207	-4.198017
H	0.106706	-0.217447	-3.664440
O	1.980568	0.564634	1.902507
H	1.132130	0.420814	1.422883
H	1.751717	1.227006	2.594806
O	-2.185753	-3.569478	-0.411386
H	-2.762065	-2.764862	-0.339793
H	-2.685342	-4.299305	-0.032924
O	-0.828484	3.431973	2.224408
H	-0.571702	3.620312	1.282326
H	-1.267207	4.226654	2.542861
O	1.785109	-2.867065	-1.211588
H	2.483777	-3.524117	-1.133405
H	2.225467	-2.029353	-1.520901
O	-2.120088	0.958415	2.500439
H	-1.662468	0.591398	3.282253
H	-1.780566	1.871763	2.429041
O	2.348476	3.598421	-1.253897
H	2.742222	2.798724	-0.845705
H	2.052813	3.296213	-2.118845
O	-1.037826	1.551122	-1.518326
H	-0.815332	0.958066	-0.763332
H	-0.373179	1.322383	-2.198826
O	3.417518	1.311803	-0.203716
H	4.346865	1.390967	0.033344
H	2.940901	1.070598	0.629935
O	-3.080234	-0.040173	-2.516044
H	-2.451530	0.622745	-2.164821
H	-2.501644	-0.611639	-3.055498
O	2.900412	-0.651560	-2.120094
H	2.169029	-0.235608	-2.619084
H	3.112183	-0.008520	-1.415827
O	-0.237028	3.893756	-0.314019
H	-0.598666	3.106445	-0.771450
H	0.717051	3.854803	-0.533545

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980929
O1	H3	0.981801
H4	O15	0.985141
H5	O13	0.986044
H6	O17	0.962845
O7	H11	0.995412
O7	H8	0.962365
O9	H12	0.974758
O9	H10	0.978254
O13	H14	0.986808
O15	H16	0.961879
O17	H18	0.988910
O19	H21	0.978219
O19	H20	0.971905
O22	H23	0.973415
O22	H24	0.973800
O25	H26	0.962629
O25	H27	0.986864
O28	H29	0.985175
O28	H30	0.985082
O31	H33	0.962014
O31	H32	0.992304
O34	H35	0.994448
O34	H36	0.961981
O37	H38	0.962272
O37	H39	0.995666
O40	H42	0.977025
O40	H41	0.977420
O43	H45	0.962747
O43	H44	0.980394
O46	H47	0.985513
O46	H48	0.978344
O49	H50	0.962367
O49	H51	0.990110
O52	H53	0.978819
O52	H54	0.975884
O55	H56	0.978227
O55	H57	0.976903
O58	H60	0.979784
O58	H59	0.979737

Solvation input


CPCM Dielectric	-0.12215985Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80660346	Eh
Nuclear Repulsion	2365.46261288	Eh
Electronic Energy	-3891.26921634	Eh
One Electron Energy	-6823.76726025	Eh
Two Electron Energy	2932.49804391	Eh
Potential Energy	-3041.91038954	Eh
Kinetic Energy	1516.10378609	Eh
Virial Ratio	2.00639984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.02860	0.20834	1.23694
y	-1.51698	-0.40701	-1.92399
z	-1.06686	-0.45172	-1.51858
μ [Debye]			6.97854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80660346	Eh
Dispersion correction	-0.02885202	Eh
Final Single Point Energy	-1525.63402017	Eh
CPCM Dielectric	-0.12215985	Eh
Nuclear Repulsion	2365.46261288	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	0.005779	-2.609221	0.861936
H	0.697785	-2.719576	0.175482
H	-0.792367	-3.044584	0.490652
H	0.027904	-0.740912	4.147669
H	-0.334080	-0.921426	0.669629
H	-3.049613	-0.822117	0.421354
O	-1.089847	-1.414670	-3.948884
H	-1.214171	-1.636993	-4.876990
O	-0.465057	-3.628637	-2.654870
H	0.369859	-3.391662	-2.203113
H	-0.858643	-2.267232	-3.489084
H	-1.118894	-3.675327	-1.933022
O	-0.385767	0.063108	0.638213
H	-1.053585	0.326627	1.316172
O	-0.525976	-0.033397	4.552727
H	-0.831193	-0.382858	5.395208
O	-3.569857	-1.323546	-0.214897
H	-3.408838	-0.867592	-1.078029
O	1.077643	2.250374	3.848873
H	0.544011	1.546712	4.255693
H	0.435452	2.743788	3.299758
O	1.144003	-1.794414	3.317609
H	1.629050	-1.059902	2.901290
H	0.676847	-2.197656	2.564141
O	0.719280	0.501627	-3.388800
H	0.914811	0.999304	-4.189265
H	0.100136	-0.216343	-3.664485
O	1.976734	0.562407	1.901707
H	1.126816	0.421120	1.422823
H	1.751816	1.226704	2.594392
O	-2.186991	-3.576574	-0.424332
H	-2.760814	-2.769699	-0.351192
H	-2.688556	-4.306311	-0.048399
O	-0.823789	3.440151	2.230435
H	-0.571135	3.621932	1.285079
H	-1.258851	4.237546	2.547013
O	1.778877	-2.853185	-1.210003
H	2.478006	-3.509310	-1.129943
H	2.218800	-2.015228	-1.520147
O	-2.115523	0.970094	2.511072
H	-1.655504	0.602442	3.291032
H	-1.774772	1.882872	2.437847
O	2.334396	3.569806	-1.253545
H	2.738191	2.776336	-0.841652
H	2.040226	3.260279	-2.116061
O	-1.042923	1.543978	-1.514012
H	-0.819906	0.952566	-0.756917
H	-0.377296	1.316005	-2.194978
O	3.421936	1.303526	-0.192331
H	4.350413	1.386168	0.047276
H	2.941305	1.062750	0.640070
O	-3.067949	-0.045428	-2.524543
H	-2.440128	0.616925	-2.168827
H	-2.489282	-0.615116	-3.066116
O	2.892094	-0.640059	-2.118686
H	2.159368	-0.221711	-2.613739
H	3.109534	-0.000765	-1.412284
O	-0.243329	3.884367	-0.310963
H	-0.608042	3.097052	-0.766522
H	0.710376	3.840748	-0.531850

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980953
O1	H3	0.982054
H4	O15	0.985613
H5	O13	0.986390
H6	O17	0.962757
O7	H11	0.995858
O7	H8	0.962426
O9	H12	0.975063
O9	H10	0.978431
O13	H14	0.987447
O15	H16	0.961798
O17	H18	0.989352
O19	H21	0.978465
O19	H20	0.972320
O22	H23	0.973704
O22	H24	0.973937
O25	H26	0.962631
O25	H27	0.987331
O28	H29	0.985724
O28	H30	0.985744
O31	H33	0.961982
O31	H32	0.992809
O34	H36	0.961946
O34	H35	0.995277
O37	H38	0.962128
O37	H39	0.995938
O40	H42	0.977055
O40	H41	0.977304
O43	H45	0.962433
O43	H44	0.980969
O46	H47	0.986254
O46	H48	0.979156
O49	H50	0.962450
O49	H51	0.990894
O52	H53	0.979492
O52	H54	0.976064
O55	H56	0.978254
O55	H57	0.977231
O58	H60	0.979922
O58	H59	0.980007

Solvation input


CPCM Dielectric	-0.12224049Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80721989	Eh
Nuclear Repulsion	2367.78974050	Eh
Electronic Energy	-3893.59696039	Eh
One Electron Energy	-6828.40729744	Eh
Two Electron Energy	2934.81033704	Eh
Potential Energy	-3041.91032735	Eh
Kinetic Energy	1516.10310745	Eh
Virial Ratio	2.00640069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03843	0.21526	1.25369
y	-1.50246	-0.40576	-1.90822
z	-1.05164	-0.44803	-1.49967
μ [Debye]			6.94336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80721989	Eh
Dispersion correction	-0.02893116	Eh
Final Single Point Energy	-1525.63407565	Eh
CPCM Dielectric	-0.12224049	Eh
Nuclear Repulsion	2367.7897405	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	-0.005562	-2.606415	0.860329
H	0.688907	-2.713142	0.175910
H	-0.802314	-3.043364	0.488040
H	0.032093	-0.733790	4.147228
H	-0.344919	-0.919141	0.675784
H	-3.026987	-0.831959	0.407344
O	-1.083769	-1.419124	-3.956781
H	-1.204505	-1.641377	-4.885390
O	-0.459902	-3.629518	-2.659471
H	0.372263	-3.387600	-2.204930
H	-0.850812	-2.271027	-3.495913
H	-1.117527	-3.678840	-1.940989
O	-0.391257	0.065983	0.645847
H	-1.056886	0.333715	1.324884
O	-0.513217	-0.022094	4.557350
H	-0.812616	-0.368263	5.403275
O	-3.558648	-1.327290	-0.224544
H	-3.399329	-0.872345	-1.088972
O	1.088138	2.254252	3.844112
H	0.556235	1.552199	4.256402
H	0.443668	2.750152	3.299606
O	1.140749	-1.791916	3.313969
H	1.626628	-1.058852	2.895567
H	0.669566	-2.196112	2.563646
O	0.709450	0.506077	-3.384104
H	0.898083	1.013066	-4.180616
H	0.097283	-0.216106	-3.665646
O	1.975745	0.557994	1.902597
H	1.125258	0.419240	1.423582
H	1.754349	1.226425	2.592858
O	-2.186818	-3.584013	-0.437318
H	-2.759229	-2.775623	-0.365958
H	-2.692103	-4.312668	-0.064132
O	-0.818199	3.446636	2.235530
H	-0.570429	3.621858	1.287216
H	-1.248682	4.247226	2.550406
O	1.772220	-2.840979	-1.207900
H	2.473273	-3.494657	-1.124970
H	2.210861	-2.002406	-1.518796
O	-2.110905	0.981173	2.521946
H	-1.649786	0.613773	3.301159
H	-1.771090	1.894123	2.446669
O	2.325497	3.547364	-1.255386
H	2.735958	2.760430	-0.836259
H	2.028454	3.227005	-2.112845
O	-1.050845	1.537506	-1.509683
H	-0.827331	0.948936	-0.750097
H	-0.384964	1.310292	-2.191333
O	3.423706	1.295790	-0.184537
H	4.350609	1.380856	0.060732
H	2.938632	1.055959	0.646693
O	-3.060398	-0.051603	-2.533277
H	-2.434974	0.612028	-2.174823
H	-2.482289	-0.619739	-3.076956
O	2.886218	-0.630555	-2.118031
H	2.152104	-0.209541	-2.608814
H	3.108428	0.004193	-1.408586
O	-0.246849	3.875808	-0.309291
H	-0.617930	3.090495	-0.763446
H	0.706466	3.825534	-0.530787

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980871
O1	H3	0.982007
H4	O15	0.985938
H5	O13	0.986667
H6	O17	0.962963
O7	H11	0.996196
O7	H8	0.962439
O9	H12	0.975254
O9	H10	0.978586
O13	H14	0.987843
O15	H16	0.961801
O17	H18	0.989744
O19	H21	0.978645
O19	H20	0.972513
O22	H23	0.973921
O22	H24	0.973844
O25	H26	0.962835
O25	H27	0.987706
O28	H29	0.985919
O28	H30	0.986041
O31	H33	0.962039
O31	H32	0.993097
O34	H36	0.961981
O34	H35	0.995687
O37	H38	0.962106
O37	H39	0.996126
O40	H42	0.977046
O40	H41	0.977132
O43	H45	0.962341
O43	H44	0.981535
O46	H47	0.986582
O46	H48	0.979628
O49	H50	0.962571
O49	H51	0.991846
O52	H53	0.979822
O52	H54	0.976000
O55	H56	0.978286
O55	H57	0.977545
O58	H60	0.979999
O58	H59	0.980140

Solvation input


CPCM Dielectric	-0.12235983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80767771	Eh
Nuclear Repulsion	2369.42276126	Eh
Electronic Energy	-3895.23043897	Eh
One Electron Energy	-6831.65121971	Eh
Two Electron Energy	2936.42078074	Eh
Potential Energy	-3041.90927384	Eh
Kinetic Energy	1516.10159613	Eh
Virial Ratio	2.00640200

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03521	0.22113	1.25634
y	-1.48926	-0.40335	-1.89261
z	-1.03710	-0.44241	-1.47951
μ [Debye]			6.89072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80767771	Eh
Dispersion correction	-0.02898977	Eh
Final Single Point Energy	-1525.63410995	Eh
CPCM Dielectric	-0.12235983	Eh
Nuclear Repulsion	2369.42276126	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	-0.006954	-2.605760	0.860751
H	0.688824	-2.712120	0.177722
H	-0.802838	-3.043937	0.488643
H	0.033601	-0.732313	4.150086
H	-0.345831	-0.917989	0.677280
H	-3.025473	-0.834957	0.403062
O	-1.082379	-1.418193	-3.957625
H	-1.201910	-1.639680	-4.886517
O	-0.457266	-3.629307	-2.661004
H	0.374158	-3.387367	-2.205223
H	-0.850297	-2.270344	-3.496955
H	-1.116196	-3.680335	-1.943961
O	-0.392720	0.067026	0.648004
H	-1.057720	0.334329	1.327690
O	-0.513098	-0.021061	4.557988
H	-0.810386	-0.364578	5.405726
O	-3.560530	-1.328743	-0.227087
H	-3.401801	-0.873907	-1.091644
O	1.090286	2.255824	3.845225
H	0.559457	1.552885	4.256878
H	0.446457	2.750709	3.299300
O	1.140885	-1.792377	3.315628
H	1.626895	-1.058963	2.898084
H	0.669689	-2.196686	2.565701
O	0.711422	0.507103	-3.383687
H	0.896941	1.014715	-4.180365
H	0.099547	-0.215058	-3.665081
O	1.977467	0.555740	1.903999
H	1.126527	0.417962	1.426070
H	1.757664	1.225206	2.593414
O	-2.186123	-3.585772	-0.440344
H	-2.758848	-2.777869	-0.369096
H	-2.692556	-4.313799	-0.067393
O	-0.816118	3.446374	2.235864
H	-0.568803	3.621248	1.287843
H	-1.245740	4.247499	2.550476
O	1.771138	-2.840485	-1.206529
H	2.472866	-3.493369	-1.122311
H	2.210005	-2.002392	-1.518142
O	-2.110812	0.982816	2.523938
H	-1.650273	0.615169	3.303300
H	-1.771551	1.895915	2.448473
O	2.328081	3.549117	-1.257121
H	2.737556	2.762848	-0.836400
H	2.027329	3.225989	-2.112227
O	-1.055971	1.537042	-1.509482
H	-0.834028	0.949151	-0.749304
H	-0.389164	1.310405	-2.190025
O	3.421596	1.295425	-0.185938
H	4.348147	1.378817	0.061279
H	2.937219	1.053945	0.645347
O	-3.064830	-0.053336	-2.536948
H	-2.441519	0.611382	-2.177537
H	-2.485850	-0.621764	-3.078989
O	2.887486	-0.630851	-2.118303
H	2.153688	-0.209844	-2.609453
H	3.108621	0.003411	-1.408154
O	-0.245333	3.874927	-0.310045
H	-0.618392	3.091190	-0.764825
H	0.707685	3.824947	-0.532056

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980790
O1	H3	0.981781
H4	O15	0.985466
H5	O13	0.986565
H6	O17	0.962911
O7	H11	0.996113
O7	H8	0.962385
O9	H12	0.975163
O9	H10	0.978538
O13	H14	0.987749
O15	H16	0.961792
O17	H18	0.989712
O19	H21	0.978499
O19	H20	0.972297
O22	H23	0.973881
O22	H24	0.973592
O25	H26	0.962696
O25	H27	0.987467
O28	H29	0.985646
O28	H30	0.985795
O31	H33	0.962076
O31	H32	0.992873
O34	H36	0.961955
O34	H35	0.995233
O37	H38	0.962171
O37	H39	0.996046
O40	H42	0.977007
O40	H41	0.977070
O43	H45	0.962325
O43	H44	0.981272
O46	H47	0.986278
O46	H48	0.979354
O49	H50	0.962584
O49	H51	0.991952
O52	H53	0.979563
O52	H54	0.975775
O55	H56	0.978230
O55	H57	0.977497
O58	H60	0.979811
O58	H59	0.979919

Solvation input


CPCM Dielectric	-0.12241221Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80759222	Eh
Nuclear Repulsion	2368.88742185	Eh
Electronic Energy	-3894.69501407	Eh
One Electron Energy	-6830.56976343	Eh
Two Electron Energy	2935.87474936	Eh
Potential Energy	-3041.91427549	Eh
Kinetic Energy	1516.10668327	Eh
Virial Ratio	2.00639857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03317	0.22168	1.25485
y	-1.49040	-0.40106	-1.89145
z	-1.02701	-0.43964	-1.46665
μ [Debye]			6.86912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80759222	Eh
Dispersion correction	-0.0289746	Eh
Final Single Point Energy	-1525.63413028	Eh
CPCM Dielectric	-0.12241221	Eh
Nuclear Repulsion	2368.88742185	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	-0.012096	-2.604805	0.863239
H	0.685495	-2.707842	0.181648
H	-0.805061	-3.045660	0.489350
H	0.032817	-0.728548	4.153559
H	-0.353243	-0.915389	0.685472
H	-3.020581	-0.842387	0.389689
O	-1.078533	-1.417025	-3.961463
H	-1.192812	-1.637109	-4.891299
O	-0.449103	-3.629480	-2.666228
H	0.379784	-3.385673	-2.206724
H	-0.844032	-2.268756	-3.501718
H	-1.110842	-3.683575	-1.952350
O	-0.398865	0.069393	0.655595
H	-1.062119	0.338534	1.336044
O	-0.507530	-0.014436	4.564008
H	-0.800836	-0.354988	5.414182
O	-3.562896	-1.334104	-0.235614
H	-3.407512	-0.880327	-1.101207
O	1.099860	2.259409	3.845855
H	0.569460	1.558185	4.260327
H	0.455557	2.754173	3.300748
O	1.141202	-1.793773	3.321764
H	1.627907	-1.061482	2.903130
H	0.667637	-2.197905	2.573759
O	0.712747	0.511613	-3.380974
H	0.892748	1.022503	-4.176650
H	0.103063	-0.211159	-3.664210
O	1.979922	0.549182	1.906615
H	1.127315	0.414862	1.431807
H	1.764875	1.221001	2.594451
O	-2.184859	-3.592878	-0.450172
H	-2.758413	-2.786004	-0.381008
H	-2.694843	-4.319912	-0.079900
O	-0.808753	3.448338	2.237726
H	-0.563903	3.620125	1.289380
H	-1.234743	4.251930	2.550963
O	1.768597	-2.837454	-1.201737
H	2.471658	-3.488679	-1.114343
H	2.207876	-2.000430	-1.515333
O	-2.110365	0.989148	2.533572
H	-1.648545	0.622002	3.312402
H	-1.769714	1.901550	2.455167
O	2.330946	3.549144	-1.261247
H	2.742430	2.765078	-0.839436
H	2.028221	3.221482	-2.113889
O	-1.072281	1.534031	-1.507136
H	-0.848799	0.947519	-0.747312
H	-0.404238	1.310773	-2.186493
O	3.418406	1.292091	-0.187082
H	4.343814	1.373677	0.065225
H	2.933594	1.049948	0.643759
O	-3.077165	-0.059499	-2.548504
H	-2.457715	0.607203	-2.187594
H	-2.495767	-0.626045	-3.089358
O	2.889026	-0.630943	-2.119541
H	2.156139	-0.208227	-2.610363
H	3.111224	0.003125	-1.409470
O	-0.243663	3.872692	-0.312478
H	-0.620603	3.090051	-0.764919
H	0.708748	3.821564	-0.535504

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980722
O1	H3	0.981295
H4	O15	0.985088
H5	O13	0.986291
H6	O17	0.962754
O7	H11	0.995893
O7	H8	0.962337
O9	H12	0.974908
O9	H10	0.978591
O13	H14	0.987600
O15	H16	0.961665
O17	H18	0.989600
O19	H21	0.978294
O19	H20	0.972022
O22	H23	0.973851
O22	H24	0.973190
O25	H26	0.962554
O25	H27	0.987085
O28	H29	0.985101
O28	H30	0.985243
O31	H33	0.962166
O31	H32	0.992368
O34	H36	0.961949
O34	H35	0.994396
O37	H38	0.962303
O37	H39	0.995951
O40	H42	0.977071
O40	H41	0.977062
O43	H45	0.962291
O43	H44	0.980818
O46	H47	0.985532
O46	H48	0.978597
O49	H50	0.962650
O49	H51	0.991954
O52	H53	0.979013
O52	H54	0.975459
O55	H56	0.978120
O55	H57	0.977556
O58	H60	0.979511
O58	H59	0.979446

Solvation input


CPCM Dielectric	-0.12259458Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80733206	Eh
Nuclear Repulsion	2367.35964336	Eh
Electronic Energy	-3893.16697542	Eh
One Electron Energy	-6827.49416929	Eh
Two Electron Energy	2934.32719387	Eh
Potential Energy	-3041.92132421	Eh
Kinetic Energy	1516.11399215	Eh
Virial Ratio	2.00639354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03783	0.22417	1.26200
y	-1.47836	-0.39237	-1.87073
z	-1.02415	-0.43148	-1.45563
μ [Debye]			6.82562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80733206	Eh
Dispersion correction	-0.02893421	Eh
Final Single Point Energy	-1525.63415565	Eh
CPCM Dielectric	-0.12259458	Eh
Nuclear Repulsion	2367.35964336	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	-0.011941	-2.605174	0.864590
H	0.684775	-2.709480	0.182312
H	-0.804889	-3.045431	0.490222
H	0.035894	-0.727351	4.158560
H	-0.354011	-0.915148	0.685765
H	-3.025207	-0.842372	0.388205
O	-1.078374	-1.415802	-3.961680
H	-1.192127	-1.636162	-4.891506
O	-0.447253	-3.629205	-2.667387
H	0.381486	-3.385979	-2.207260
H	-0.843576	-2.267373	-3.502074
H	-1.108520	-3.683676	-1.953200
O	-0.400294	0.069482	0.655871
H	-1.062671	0.337892	1.337371
O	-0.508512	-0.014619	4.565309
H	-0.802758	-0.354744	5.415343
O	-3.565176	-1.335948	-0.237537
H	-3.411387	-0.881731	-1.103032
O	1.101729	2.259612	3.847749
H	0.569926	1.558538	4.260598
H	0.458403	2.753965	3.301174
O	1.141505	-1.794848	3.324657
H	1.628143	-1.062932	2.905350
H	0.668045	-2.198622	2.576422
O	0.713599	0.512757	-3.380592
H	0.895695	1.022512	-4.176491
H	0.103349	-0.209440	-3.663774
O	1.979426	0.549003	1.906880
H	1.126864	0.414331	1.432179
H	1.764091	1.220852	2.594488
O	-2.184870	-3.594350	-0.451398
H	-2.758768	-2.787969	-0.381645
H	-2.694133	-4.321983	-0.081402
O	-0.806548	3.448783	2.237682
H	-0.562171	3.621257	1.289437
H	-1.233031	4.251957	2.551260
O	1.769902	-2.838182	-1.200286
H	2.472229	-3.490226	-1.113361
H	2.209671	-2.001698	-1.514600
O	-2.110785	0.989733	2.534797
H	-1.649072	0.622111	3.313528
H	-1.768778	1.901703	2.457324
O	2.333451	3.552662	-1.262471
H	2.739908	2.766490	-0.840094
H	2.032736	3.226947	-2.116628
O	-1.075699	1.534714	-1.507584
H	-0.853166	0.948299	-0.747474
H	-0.406056	1.310978	-2.184904
O	3.418517	1.292458	-0.187933
H	4.344380	1.373918	0.062512
H	2.935051	1.048920	0.642978
O	-3.082118	-0.060127	-2.551483
H	-2.462540	0.605709	-2.189411
H	-2.499114	-0.626446	-3.090894
O	2.890431	-0.632382	-2.120332
H	2.157409	-0.210492	-2.611657
H	3.110815	0.002587	-1.410523
O	-0.242850	3.873799	-0.313500
H	-0.619700	3.090573	-0.764832
H	0.709357	3.823094	-0.537736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980712
O1	H3	0.981195
H4	O15	0.984789
H5	O13	0.986170
H6	O17	0.962672
O7	H11	0.995761
O7	H8	0.962328
O9	H12	0.974835
O9	H10	0.978613
O13	H14	0.987537
O15	H16	0.961677
O17	H18	0.989467
O19	H21	0.978262
O19	H20	0.971989
O22	H23	0.973825
O22	H24	0.973167
O25	H26	0.962530
O25	H27	0.986998
O28	H29	0.985058
O28	H30	0.985167
O31	H33	0.962131
O31	H32	0.992207
O34	H36	0.961929
O34	H35	0.994302
O37	H38	0.962279
O37	H39	0.995940
O40	H42	0.977067
O40	H41	0.977111
O43	H45	0.962343
O43	H44	0.980651
O46	H47	0.985480
O46	H48	0.978387
O49	H50	0.962591
O49	H51	0.991697
O52	H53	0.978933
O52	H54	0.975487
O55	H56	0.978117
O55	H57	0.977540
O58	H60	0.979567
O58	H59	0.979367

Solvation input


CPCM Dielectric	-0.12270352Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80714659	Eh
Nuclear Repulsion	2366.48866515	Eh
Electronic Energy	-3892.29581174	Eh
One Electron Energy	-6825.74380362	Eh
Two Electron Energy	2933.44799187	Eh
Potential Energy	-3041.91677789	Eh
Kinetic Energy	1516.10963130	Eh
Virial Ratio	2.00639632

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03901	0.22399	1.26300
y	-1.48273	-0.39109	-1.87381
z	-1.02229	-0.43034	-1.45263
μ [Debye]			6.82816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80714659	Eh
Dispersion correction	-0.02890964	Eh
Final Single Point Energy	-1525.6341559	Eh
CPCM Dielectric	-0.12270352	Eh
Nuclear Repulsion	2366.48866515	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/water CONF36_orca
O	-0.011941	-2.605174	0.864590
H	0.684775	-2.709480	0.182312
H	-0.804889	-3.045431	0.490222
H	0.035894	-0.727351	4.158560
H	-0.354011	-0.915148	0.685765
H	-3.025207	-0.842372	0.388205
O	-1.078374	-1.415802	-3.961680
H	-1.192127	-1.636162	-4.891506
O	-0.447253	-3.629205	-2.667387
H	0.381486	-3.385979	-2.207260
H	-0.843576	-2.267373	-3.502074
H	-1.108520	-3.683676	-1.953200
O	-0.400294	0.069482	0.655871
H	-1.062671	0.337892	1.337371
O	-0.508512	-0.014619	4.565309
H	-0.802758	-0.354744	5.415343
O	-3.565176	-1.335948	-0.237537
H	-3.411387	-0.881731	-1.103032
O	1.101729	2.259612	3.847749
H	0.569926	1.558538	4.260598
H	0.458403	2.753965	3.301174
O	1.141505	-1.794848	3.324657
H	1.628143	-1.062932	2.905350
H	0.668045	-2.198622	2.576422
O	0.713599	0.512757	-3.380592
H	0.895695	1.022512	-4.176491
H	0.103349	-0.209440	-3.663774
O	1.979426	0.549003	1.906880
H	1.126864	0.414331	1.432179
H	1.764091	1.220852	2.594488
O	-2.184870	-3.594350	-0.451398
H	-2.758768	-2.787969	-0.381645
H	-2.694133	-4.321983	-0.081402
O	-0.806548	3.448783	2.237682
H	-0.562171	3.621257	1.289437
H	-1.233031	4.251957	2.551260
O	1.769902	-2.838182	-1.200286
H	2.472229	-3.490226	-1.113361
H	2.209671	-2.001698	-1.514600
O	-2.110785	0.989733	2.534797
H	-1.649072	0.622111	3.313528
H	-1.768778	1.901703	2.457324
O	2.333451	3.552662	-1.262471
H	2.739908	2.766490	-0.840094
H	2.032736	3.226947	-2.116628
O	-1.075699	1.534714	-1.507584
H	-0.853166	0.948299	-0.747474
H	-0.406056	1.310978	-2.184904
O	3.418517	1.292458	-0.187933
H	4.344380	1.373918	0.062512
H	2.935051	1.048920	0.642978
O	-3.082118	-0.060127	-2.551483
H	-2.462540	0.605709	-2.189411
H	-2.499114	-0.626446	-3.090894
O	2.890431	-0.632382	-2.120332
H	2.157409	-0.210492	-2.611657
H	3.110815	0.002587	-1.410523
O	-0.242850	3.873799	-0.313500
H	-0.619700	3.090573	-0.764832
H	0.709357	3.823094	-0.537736

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.980712
O1	H3	0.981195
H4	O15	0.984789
H5	O13	0.986170
H6	O17	0.962672
O7	H11	0.995761
O7	H8	0.962328
O9	H12	0.974835
O9	H10	0.978613
O13	H14	0.987537
O15	H16	0.961677
O17	H18	0.989467
O19	H21	0.978262
O19	H20	0.971989
O22	H23	0.973825
O22	H24	0.973167
O25	H26	0.962530
O25	H27	0.986998
O28	H29	0.985058
O28	H30	0.985167
O31	H33	0.962131
O31	H32	0.992207
O34	H36	0.961929
O34	H35	0.994302
O37	H38	0.962279
O37	H39	0.995940
O40	H42	0.977067
O40	H41	0.977111
O43	H45	0.962343
O43	H44	0.980651
O46	H47	0.985480
O46	H48	0.978387
O49	H50	0.962591
O49	H51	0.991697
O52	H53	0.978933
O52	H54	0.975487
O55	H56	0.978117
O55	H57	0.977540
O58	H60	0.979567
O58	H59	0.979367

Solvation input


CPCM Dielectric	-0.12265873Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1525.80720613	Eh
Nuclear Repulsion	2366.48866515	Eh
Electronic Energy	-3892.29587128	Eh
One Electron Energy	-6825.74613402	Eh
Two Electron Energy	2933.45026274	Eh
Potential Energy	-3041.91928407	Eh
Kinetic Energy	1516.11207794	Eh
Virial Ratio	2.00639473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03901	0.22366	1.26267
y	-1.48273	-0.39034	-1.87307
z	-1.02229	-0.42998	-1.45227
μ [Debye]			6.82595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.80720613	Eh
Dispersion correction	-0.02890964	Eh
Final Single Point Energy	-1525.63421544	Eh
CPCM Dielectric	-0.12265873	Eh
Nuclear Repulsion	2366.48866515	Eh

Report data

This HTML file

Title:	/20H2O/water CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497077
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances