/21H2O/21-agua/Neutral/water CONF8

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.524091	-3.079620	1.609346
H	0.438995	-2.980375	1.472947
H	-0.931636	-2.747367	0.791128
H	0.370595	3.135809	1.792424
H	1.932477	3.805500	-1.597710
H	3.388990	-2.210623	-1.567723
O	-1.008819	2.414674	2.758675
H	-0.443036	1.707373	3.182497
O	-3.227613	0.292145	3.419787
H	-2.576525	-0.431182	3.532443
H	-1.173440	3.072167	3.444079
H	-2.676653	1.076942	3.299076
O	1.484736	3.017364	-1.272066
H	1.309468	3.203872	-0.318112
O	1.189833	3.465969	1.372185
H	1.875545	2.871774	1.698875
O	3.014600	-3.064443	-1.254885
H	2.172413	-3.129389	-1.743917
O	1.938685	-0.032041	1.479896
H	1.164846	0.055183	0.875331
H	2.130775	-0.996475	1.468112
O	-1.246396	-1.586896	3.670262
H	-0.988161	-2.149017	2.891404
H	-1.265263	-2.176009	4.430782
O	-1.404295	0.932210	-3.765412
H	-1.333871	1.757290	-3.213952
H	-1.633122	1.222127	-4.654259
O	2.211063	-2.717211	1.233437
H	2.810384	-3.200256	1.810973
H	2.537926	-2.866148	0.303335
O	0.586012	-2.803736	-2.607610
H	0.731808	-1.845942	-2.806682
H	0.420010	-3.225281	-3.456877
O	-3.910138	-0.019178	0.826655
H	-3.724619	0.057567	1.793002
H	-3.418647	-0.800162	0.552923
O	0.522496	0.522427	3.767766
H	-0.075271	-0.252340	3.805900
H	1.102266	0.336390	2.997845
O	-3.160160	-0.709583	-2.457515
H	-3.609225	-0.128407	-1.836264
H	-2.550436	-0.119387	-2.950337
O	-0.075854	0.116872	-0.305122
H	-0.565099	-0.725297	-0.402293
H	-0.769424	0.799045	-0.163385
O	-1.160454	3.042909	-2.179107
H	-0.210747	3.046177	-1.944198
H	-1.592655	2.723436	-1.365779
O	-1.503602	-2.238058	-0.906460
H	-2.142841	-1.717883	-1.445034
H	-0.822017	-2.544195	-1.538474
O	0.960258	-0.147178	-2.885054
H	0.724091	0.055795	-1.957332
H	0.202394	0.213880	-3.388206
O	3.830694	-0.657490	-2.293232
H	3.801821	0.003955	-1.564076
H	3.000702	-0.498528	-2.763119
O	3.592176	1.221121	-0.347640
H	3.082405	0.763653	0.352583
H	2.937143	1.808255	-0.761677
O	-2.093443	1.913558	0.196768
H	-2.800564	1.246614	0.354884
H	-1.790676	2.181633	1.082251

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	H3	0.972608
O1	H2	0.977747
H4	O15	0.978140
H5	O13	0.963159
H6	O17	0.983384
O7	H11	0.963938
O7	H8	1.000005
O9	H12	0.966455
O9	H10	0.979698
O13	H14	0.987690
O15	H16	0.964362
O17	H18	0.976038
O19	H20	0.985867
O19	H21	0.983448
O22	H23	0.994628
O22	H24	0.962185
O25	H26	0.994899
O25	H27	0.962529
O28	H30	0.997051
O28	H29	0.962323
O31	H32	0.989068
O31	H33	0.962555
O34	H35	0.986982
O34	H36	0.962512
O37	H39	0.981591
O37	H38	0.979308
O40	H41	0.961966
O40	H42	0.981309
O43	H45	0.983102
O43	H44	0.978801
O46	H47	0.978333
O46	H48	0.974866
O49	H50	0.984515
O49	H51	0.978632
O52	H54	0.978715
O52	H53	0.978591
O55	H57	0.966928
O55	H56	0.984892
O58	H60	0.972225
O58	H59	0.979518
O61	H63	0.973454
O61	H62	0.984802

Solvation input


CPCM Dielectric	-0.13445098Eh
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	-1602.09649365	Eh
Nuclear Repulsion	2625.25904257	Eh
Electronic Energy	-4227.35553622	Eh
One Electron Energy	-7445.64218726	Eh
Two Electron Energy	3218.28665104	Eh
Potential Energy	-3193.96483707	Eh
Kinetic Energy	1591.86834342	Eh
Virial Ratio	2.00642525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82424	-0.38167	-1.20591
y	0.52650	0.14794	0.67445
z	0.30967	0.04720	0.35688
μ [Debye]			3.62726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09649365	Eh
Dispersion correction	-0.03245554	Eh
Final Single Point Energy	-1601.91647488	Eh
CPCM Dielectric	-0.13445098	Eh
Nuclear Repulsion	2625.25904257	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.524578	-3.082731	1.609239
H	0.438512	-2.983332	1.473144
H	-0.931757	-2.749393	0.791571
H	0.377092	3.133968	1.793477
H	1.932988	3.803672	-1.601397
H	3.389203	-2.210710	-1.566352
O	-1.005187	2.417155	2.758034
H	-0.444128	1.706953	3.181963
O	-3.228399	0.291044	3.421333
H	-2.576774	-0.432062	3.532578
H	-1.175238	3.070426	3.445044
H	-2.677940	1.076027	3.300074
O	1.484757	3.017218	-1.272843
H	1.312014	3.206868	-0.319382
O	1.193096	3.467247	1.370861
H	1.882302	2.880173	1.698825
O	3.015277	-3.064976	-1.254839
H	2.173430	-3.129620	-1.744228
O	1.938597	-0.030902	1.479585
H	1.164816	0.056335	0.875173
H	2.130778	-0.995278	1.467522
O	-1.246340	-1.588120	3.669430
H	-0.988598	-2.150890	2.891049
H	-1.266042	-2.176845	4.430255
O	-1.404607	0.931820	-3.765987
H	-1.338007	1.756589	-3.213919
H	-1.632939	1.221640	-4.654872
O	2.210210	-2.717064	1.233856
H	2.808999	-3.200390	1.811655
H	2.538112	-2.865509	0.304213
O	0.586139	-2.804106	-2.608973
H	0.731912	-1.846401	-2.807747
H	0.419734	-3.225109	-3.458430
O	-3.911286	-0.017888	0.827351
H	-3.725188	0.056817	1.793566
H	-3.419241	-0.797798	0.551378
O	0.522685	0.522266	3.768395
H	-0.074775	-0.252664	3.806801
H	1.102435	0.336081	2.998724
O	-3.161593	-0.711195	-2.458513
H	-3.611402	-0.129443	-1.838410
H	-2.551710	-0.121350	-2.951386
O	-0.077041	0.116219	-0.304700
H	-0.565472	-0.726402	-0.402383
H	-0.771346	0.797564	-0.163360
O	-1.161329	3.043379	-2.179458
H	-0.211705	3.046268	-1.944657
H	-1.593171	2.724087	-1.365963
O	-1.503552	-2.238300	-0.906974
H	-2.143610	-1.719027	-1.445176
H	-0.822216	-2.544051	-1.539548
O	0.960527	-0.146476	-2.884793
H	0.723197	0.056021	-1.957472
H	0.203044	0.214173	-3.388522
O	3.831481	-0.656624	-2.290835
H	3.800661	0.003999	-1.561270
H	3.002423	-0.497776	-2.762193
O	3.593022	1.223202	-0.345885
H	3.082293	0.764279	0.352621
H	2.938002	1.809611	-0.760514
O	-2.093939	1.914741	0.197906
H	-2.801969	1.248548	0.356253
H	-1.789870	2.182007	1.083116

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	H3	0.972363
O1	H2	0.977724
H4	O15	0.977518
H5	O13	0.963000
H6	O17	0.983174
O7	H11	0.963153
O7	H8	0.999445
O9	H12	0.966389
O9	H10	0.979731
O13	H14	0.987368
O15	H16	0.962923
O17	H18	0.975903
O19	H20	0.985729
O19	H21	0.983412
O22	H23	0.994494
O22	H24	0.962206
O25	H26	0.994715
O25	H27	0.962418
O28	H30	0.996891
O28	H29	0.962291
O31	H32	0.988918
O31	H33	0.962555
O34	H35	0.986805
O34	H36	0.962564
O37	H39	0.981411
O37	H38	0.979260
O40	H41	0.961921
O40	H42	0.981223
O43	H45	0.982989
O43	H44	0.978834
O46	H47	0.978226
O46	H48	0.974787
O49	H50	0.984368
O49	H51	0.978699
O52	H54	0.978566
O52	H53	0.978394
O55	H57	0.966824
O55	H56	0.984702
O58	H60	0.972031
O58	H59	0.979472
O61	H63	0.973389
O61	H62	0.984984

Solvation input


CPCM Dielectric	-0.13450539Eh
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	-1602.09632495	Eh
Nuclear Repulsion	2624.75256028	Eh
Electronic Energy	-4226.84888523	Eh
One Electron Energy	-7444.63661571	Eh
Two Electron Energy	3217.78773048	Eh
Potential Energy	-3193.97554305	Eh
Kinetic Energy	1591.87921811	Eh
Virial Ratio	2.00641827

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82989	-0.38291	-1.21280
y	0.52126	0.14502	0.66627
z	0.30584	0.04841	0.35426
μ [Debye]			3.63068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09632495	Eh
Dispersion correction	-0.0324375	Eh
Final Single Point Energy	-1601.91647417	Eh
CPCM Dielectric	-0.13450539	Eh
Nuclear Repulsion	2624.75256028	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.525834	-3.092757	1.609361
H	0.437230	-2.992880	1.473732
H	-0.932397	-2.758465	0.792276
H	0.392633	3.138397	1.796124
H	1.934026	3.802641	-1.606924
H	3.390616	-2.211546	-1.562891
O	-0.996975	2.420518	2.756557
H	-0.436293	1.712500	3.181538
O	-3.230175	0.287707	3.424175
H	-2.577855	-0.435000	3.534141
H	-1.177397	3.069695	3.443435
H	-2.680439	1.073085	3.304064
O	1.484970	3.017763	-1.276400
H	1.316500	3.208453	-0.322751
O	1.204391	3.473646	1.368500
H	1.898449	2.895697	1.697006
O	3.016957	-3.066356	-1.253848
H	2.176333	-3.130608	-1.744809
O	1.938312	-0.027915	1.478377
H	1.164524	0.059787	0.874452
H	2.129657	-0.992263	1.466375
O	-1.247450	-1.592362	3.666939
H	-0.989894	-2.156001	2.889495
H	-1.268040	-2.180404	4.428288
O	-1.408644	0.930330	-3.767495
H	-1.337237	1.755578	-3.217709
H	-1.634739	1.219658	-4.656956
O	2.207786	-2.716351	1.235650
H	2.805988	-3.199823	1.813875
H	2.535461	-2.866878	0.306761
O	0.586543	-2.804884	-2.612819
H	0.732779	-1.847504	-2.810826
H	0.419614	-3.224629	-3.462816
O	-3.914427	-0.014633	0.827633
H	-3.728899	0.058207	1.793728
H	-3.420487	-0.792620	0.549465
O	0.523330	0.519535	3.771123
H	-0.074717	-0.254744	3.807257
H	1.102570	0.335209	3.001076
O	-3.166855	-0.716174	-2.461658
H	-3.618251	-0.134378	-1.842845
H	-2.557202	-0.125919	-2.953691
O	-0.080398	0.114479	-0.304182
H	-0.568375	-0.728501	-0.402405
H	-0.775078	0.794955	-0.162140
O	-1.165314	3.044305	-2.179926
H	-0.215822	3.048018	-1.945341
H	-1.595970	2.725000	-1.366030
O	-1.503318	-2.239122	-0.908812
H	-2.144964	-1.722046	-1.446715
H	-0.822400	-2.544470	-1.542122
O	0.960451	-0.144452	-2.885018
H	0.722099	0.056633	-1.957988
H	0.202829	0.215172	-3.388724
O	3.833057	-0.654932	-2.283998
H	3.802529	0.007607	-1.556609
H	3.005536	-0.495330	-2.757378
O	3.594695	1.228116	-0.341379
H	3.082786	0.769393	0.356301
H	2.939653	1.813090	-0.757398
O	-2.095616	1.917379	0.201145
H	-2.805098	1.252505	0.359617
H	-1.788987	2.182766	1.085972

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	H3	0.971943
O1	H2	0.977682
H4	O15	0.976834
H5	O13	0.962772
H6	O17	0.982766
O7	H11	0.962177
O7	H8	0.998130
O9	H12	0.966155
O9	H10	0.979755
O13	H14	0.987011
O15	H16	0.961071
O17	H18	0.975612
O19	H20	0.985477
O19	H21	0.983221
O22	H23	0.994205
O22	H24	0.962221
O25	H26	0.994182
O25	H27	0.962274
O28	H30	0.996426
O28	H29	0.962255
O31	H32	0.988518
O31	H33	0.962573
O34	H35	0.986441
O34	H36	0.962610
O37	H39	0.981054
O37	H38	0.979017
O40	H41	0.961860
O40	H42	0.980905
O43	H45	0.982753
O43	H44	0.978971
O46	H47	0.978049
O46	H48	0.974601
O49	H50	0.984082
O49	H51	0.978759
O52	H54	0.978284
O52	H53	0.978075
O55	H57	0.966619
O55	H56	0.984370
O58	H60	0.971775
O58	H59	0.979405
O61	H63	0.973330
O61	H62	0.985158

Solvation input


CPCM Dielectric	-0.13446518Eh
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	-1602.09591935	Eh
Nuclear Repulsion	2623.15197524	Eh
Electronic Energy	-4225.24789458	Eh
One Electron Energy	-7441.46139843	Eh
Two Electron Energy	3216.21350385	Eh
Potential Energy	-3193.98781816	Eh
Kinetic Energy	1591.89189881	Eh
Virial Ratio	2.00641000

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82379	-0.38311	-1.20690
y	0.52634	0.13834	0.66468
z	0.30136	0.05082	0.35218
μ [Debye]			3.61475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09591935	Eh
Dispersion correction	-0.0323815	Eh
Final Single Point Energy	-1601.91650369	Eh
CPCM Dielectric	-0.13446518	Eh
Nuclear Repulsion	2623.15197524	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.526640	-3.100856	1.609365
H	0.436318	-2.999557	1.474037
H	-0.933133	-2.766729	0.792314
H	0.403584	3.144112	1.795623
H	1.934743	3.801712	-1.612218
H	3.391785	-2.212016	-1.561323
O	-0.989033	2.425227	2.754013
H	-0.437811	1.711229	3.180559
O	-3.231215	0.285013	3.426391
H	-2.578680	-0.437822	3.534068
H	-1.174210	3.071047	3.442978
H	-2.681850	1.070531	3.306858
O	1.485483	3.018389	-1.278119
H	1.319784	3.212244	-0.324665
O	1.214667	3.480966	1.368206
H	1.910804	2.904286	1.695324
O	3.018212	-3.067071	-1.253019
H	2.178096	-3.131571	-1.744531
O	1.937851	-0.026072	1.477468
H	1.163425	0.060985	0.874376
H	2.128921	-0.990355	1.466341
O	-1.247939	-1.595496	3.665121
H	-0.990771	-2.160250	2.888493
H	-1.269487	-2.182909	4.426917
O	-1.410429	0.929041	-3.768733
H	-1.344181	1.753563	-3.217731
H	-1.636274	1.218713	-4.658175
O	2.205666	-2.716209	1.237000
H	2.803854	-3.199261	1.815622
H	2.534588	-2.866253	0.308780
O	0.587084	-2.805122	-2.615418
H	0.733050	-1.847812	-2.812792
H	0.420025	-3.224160	-3.465759
O	-3.916891	-0.011232	0.827933
H	-3.731305	0.058832	1.794059
H	-3.423319	-0.788601	0.547460
O	0.523938	0.518040	3.772770
H	-0.073787	-0.256366	3.807887
H	1.103157	0.334900	3.002594
O	-3.170781	-0.720249	-2.464729
H	-3.622710	-0.138609	-1.846124
H	-2.561121	-0.129743	-2.956160
O	-0.082986	0.113702	-0.303873
H	-0.570655	-0.729504	-0.402962
H	-0.777829	0.793781	-0.161556
O	-1.167405	3.044822	-2.180239
H	-0.217853	3.047275	-1.946414
H	-1.597741	2.726450	-1.365834
O	-1.503080	-2.239642	-0.910313
H	-2.145913	-1.724348	-1.448317
H	-0.822442	-2.544975	-1.543849
O	0.960891	-0.142812	-2.884981
H	0.721560	0.057476	-1.958098
H	0.203366	0.216139	-3.389089
O	3.834975	-0.652821	-2.279382
H	3.803860	0.008926	-1.551348
H	3.007519	-0.493529	-2.752867
O	3.595763	1.231963	-0.337725
H	3.083359	0.772740	0.359381
H	2.939982	1.814818	-0.755574
O	-2.096801	1.919637	0.203491
H	-2.806617	1.255257	0.361997
H	-1.788695	2.183950	1.088207

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	H3	0.971828
O1	H2	0.977683
H4	O15	0.976735
H5	O13	0.962835
H6	O17	0.982714
O7	H11	0.962313
O7	H8	0.997788
O9	H12	0.965986
O9	H10	0.979738
O13	H14	0.986970
O15	H16	0.961339
O17	H18	0.975469
O19	H20	0.985411
O19	H21	0.983094
O22	H23	0.994099
O22	H24	0.962212
O25	H26	0.993896
O25	H27	0.962301
O28	H30	0.996140
O28	H29	0.962274
O31	H32	0.988284
O31	H33	0.962591
O34	H35	0.986281
O34	H36	0.962591
O37	H39	0.980921
O37	H38	0.978884
O40	H41	0.961882
O40	H42	0.980758
O43	H45	0.982633
O43	H44	0.979100
O46	H47	0.977921
O46	H48	0.974580
O49	H50	0.983977
O49	H51	0.978705
O52	H54	0.978169
O52	H53	0.978012
O55	H57	0.966564
O55	H56	0.984333
O58	H60	0.971785
O58	H59	0.979490
O61	H63	0.973403
O61	H62	0.985070

Solvation input


CPCM Dielectric	-0.13457013Eh
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	-1602.09560300	Eh
Nuclear Repulsion	2621.85630194	Eh
Electronic Energy	-4223.95190494	Eh
One Electron Energy	-7438.87731038	Eh
Two Electron Energy	3214.92540545	Eh
Potential Energy	-3193.97974844	Eh
Kinetic Energy	1591.88414544	Eh
Virial Ratio	2.00641470

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83840	-0.38485	-1.22325
y	0.51287	0.13330	0.64616
z	0.29802	0.05298	0.35099
μ [Debye]			3.62780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.095603	Eh
Dispersion correction	-0.03233965	Eh
Final Single Point Energy	-1601.91649298	Eh
CPCM Dielectric	-0.13457013	Eh
Nuclear Repulsion	2621.85630194	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.527155	-3.114519	1.608904
H	0.435691	-3.009763	1.475090
H	-0.932931	-2.780643	0.791495
H	0.419961	3.150971	1.795963
H	1.936341	3.799125	-1.622914
H	3.392778	-2.211545	-1.556798
O	-0.977450	2.431325	2.749818
H	-0.432636	1.714484	3.179209
O	-3.231801	0.280928	3.428978
H	-2.578999	-0.442158	3.532957
H	-1.171005	3.073669	3.440666
H	-2.683090	1.066819	3.310418
O	1.486140	3.019761	-1.280176
H	1.326192	3.222139	-0.327440
O	1.228577	3.492579	1.367311
H	1.930773	2.920527	1.693787
O	3.019901	-3.068060	-1.251504
H	2.180795	-3.132884	-1.744398
O	1.936307	-0.023900	1.476602
H	1.161104	0.061820	0.874276
H	2.128200	-0.987852	1.465936
O	-1.248903	-1.601065	3.661632
H	-0.992337	-2.168240	2.886708
H	-1.271783	-2.186950	4.424546
O	-1.414554	0.926522	-3.769900
H	-1.350421	1.750536	-3.218529
H	-1.639744	1.216603	-4.659501
O	2.202587	-2.716205	1.239202
H	2.800808	-3.198423	1.818554
H	2.532550	-2.866779	0.311797
O	0.588161	-2.804924	-2.618877
H	0.734543	-1.847638	-2.814864
H	0.420896	-3.222651	-3.469847
O	-3.922551	-0.004636	0.828509
H	-3.734823	0.059328	1.794516
H	-3.430471	-0.780845	0.542429
O	0.524692	0.514710	3.775039
H	-0.074330	-0.258563	3.807754
H	1.103855	0.332689	3.004694
O	-3.176889	-0.726960	-2.468844
H	-3.630419	-0.145795	-1.850868
H	-2.567617	-0.135636	-2.959480
O	-0.087410	0.112549	-0.303280
H	-0.573652	-0.731435	-0.404290
H	-0.783199	0.791536	-0.161221
O	-1.170861	3.044716	-2.180097
H	-0.221237	3.047814	-1.947243
H	-1.600492	2.726857	-1.365102
O	-1.502629	-2.240451	-0.912418
H	-2.148043	-1.728433	-1.450320
H	-0.822662	-2.545388	-1.546653
O	0.961403	-0.139886	-2.884731
H	0.720296	0.058956	-1.957963
H	0.203431	0.216935	-3.389595
O	3.837578	-0.650055	-2.271531
H	3.806205	0.011922	-1.543591
H	3.011177	-0.490084	-2.746708
O	3.597031	1.237543	-0.331457
H	3.082651	0.776293	0.363162
H	2.941127	1.818260	-0.752466
O	-2.098333	1.922730	0.207503
H	-2.809790	1.260583	0.366691
H	-1.786844	2.184863	1.091924

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	H3	0.971743
O1	H2	0.977728
H4	O15	0.976882
H5	O13	0.963098
H6	O17	0.982782
O7	H11	0.962985
O7	H8	0.997527
O9	H12	0.965798
O9	H10	0.979702
O13	H14	0.987039
O15	H16	0.962761
O17	H18	0.975318
O19	H20	0.985436
O19	H21	0.982924
O22	H23	0.993992
O22	H24	0.962197
O25	H26	0.993540
O25	H27	0.962418
O28	H30	0.995805
O28	H29	0.962316
O31	H32	0.988046
O31	H33	0.962613
O34	H35	0.986156
O34	H36	0.962541
O37	H39	0.980812
O37	H38	0.978697
O40	H41	0.961944
O40	H42	0.980612
O43	H45	0.982510
O43	H44	0.979257
O46	H47	0.977761
O46	H48	0.974594
O49	H50	0.983901
O49	H51	0.978568
O52	H54	0.978126
O52	H53	0.978044
O55	H57	0.966604
O55	H56	0.984426
O58	H60	0.971952
O58	H59	0.979711
O61	H63	0.973622
O61	H62	0.984861

Solvation input


CPCM Dielectric	-0.13464049Eh
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	-1602.09526113	Eh
Nuclear Repulsion	2619.97397090	Eh
Electronic Energy	-4222.06923203	Eh
One Electron Energy	-7435.15288320	Eh
Two Electron Energy	3213.08365116	Eh
Potential Energy	-3193.96919581	Eh
Kinetic Energy	1591.87393468	Eh
Virial Ratio	2.00642094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84471	-0.38690	-1.23161
y	0.50409	0.12718	0.63127
z	0.28418	0.05643	0.34061
μ [Debye]			3.62274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09526113	Eh
Dispersion correction	-0.03227532	Eh
Final Single Point Energy	-1601.9165555	Eh
CPCM Dielectric	-0.13464049	Eh
Nuclear Repulsion	2619.9739709	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.526715	-3.114954	1.608125
H	0.436164	-3.009244	1.474623
H	-0.932586	-2.780374	0.790939
H	0.418520	3.154371	1.796220
H	1.935987	3.801909	-1.620169
H	3.392977	-2.211072	-1.556933
O	-0.976162	2.432308	2.747895
H	-0.431630	1.714894	3.177411
O	-3.230427	0.280556	3.426561
H	-2.577737	-0.442439	3.531596
H	-1.167521	3.074927	3.439049
H	-2.681856	1.066803	3.309654
O	1.486657	3.020978	-1.280416
H	1.325605	3.219463	-0.327073
O	1.228460	3.493144	1.367272
H	1.927383	2.916855	1.693265
O	3.019360	-3.067060	-1.250804
H	2.180276	-3.131953	-1.743872
O	1.935476	-0.025320	1.476665
H	1.160448	0.060122	0.873888
H	2.126953	-0.989417	1.467173
O	-1.248458	-1.601483	3.660887
H	-0.991656	-2.168643	2.886037
H	-1.271386	-2.187386	4.423800
O	-1.415563	0.925798	-3.768519
H	-1.347984	1.750183	-3.217917
H	-1.640800	1.215888	-4.658123
O	2.202754	-2.716852	1.239356
H	2.801396	-3.198586	1.818688
H	2.532772	-2.866876	0.311707
O	0.588799	-2.803901	-2.617690
H	0.734738	-1.846410	-2.813653
H	0.421747	-3.221939	-3.468512
O	-3.923537	-0.004309	0.827422
H	-3.736547	0.061603	1.793510
H	-3.431435	-0.781204	0.543417
O	0.523733	0.515021	3.773171
H	-0.074448	-0.258920	3.806142
H	1.103305	0.333247	3.002831
O	-3.176758	-0.727362	-2.468072
H	-3.630260	-0.146655	-1.849663
H	-2.567437	-0.135772	-2.958506
O	-0.087496	0.112643	-0.303566
H	-0.575123	-0.730503	-0.404335
H	-0.781833	0.793052	-0.160408
O	-1.170535	3.043346	-2.179155
H	-0.220744	3.046602	-1.946874
H	-1.600136	2.726044	-1.363917
O	-1.502636	-2.240313	-0.912127
H	-2.148235	-1.728925	-1.450514
H	-0.822206	-2.545056	-1.545920
O	0.961056	-0.139745	-2.884228
H	0.720130	0.059291	-1.957384
H	0.203047	0.217225	-3.389081
O	3.837052	-0.650263	-2.271611
H	3.806035	0.011984	-1.543802
H	3.010619	-0.490096	-2.746724
O	3.595893	1.236338	-0.331608
H	3.081354	0.776420	0.363803
H	2.941102	1.818496	-0.752453
O	-2.097570	1.922163	0.207421
H	-2.809457	1.260547	0.366693
H	-1.786208	2.184552	1.091875

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	H3	0.971837
O1	H2	0.977821
H4	O15	0.977121
H5	O13	0.962903
H6	O17	0.982863
O7	H11	0.962949
O7	H8	0.997839
O9	H12	0.965806
O9	H10	0.979673
O13	H14	0.987014
O15	H16	0.962743
O17	H18	0.975392
O19	H20	0.985550
O19	H21	0.982973
O22	H23	0.993987
O22	H24	0.962208
O25	H26	0.993650
O25	H27	0.962434
O28	H30	0.995968
O28	H29	0.962323
O31	H32	0.988174
O31	H33	0.962580
O34	H35	0.986223
O34	H36	0.962491
O37	H39	0.981004
O37	H38	0.978720
O40	H41	0.961933
O40	H42	0.980702
O43	H45	0.982626
O43	H44	0.979198
O46	H47	0.977787
O46	H48	0.974603
O49	H50	0.983960
O49	H51	0.978543
O52	H54	0.978203
O52	H53	0.978111
O55	H57	0.966632
O55	H56	0.984499
O58	H60	0.971993
O58	H59	0.979730
O61	H63	0.973680
O61	H62	0.984828

Solvation input


CPCM Dielectric	-0.13454117Eh
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	-1602.09538425	Eh
Nuclear Repulsion	2620.40384666	Eh
Electronic Energy	-4222.49923091	Eh
One Electron Energy	-7436.01326758	Eh
Two Electron Energy	3213.51403668	Eh
Potential Energy	-3193.97265141	Eh
Kinetic Energy	1591.87726716	Eh
Virial Ratio	2.00641891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84354	-0.38643	-1.22997
y	0.50903	0.12800	0.63702
z	0.29343	0.05716	0.35060
μ [Debye]			3.63179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09538425	Eh
Dispersion correction	-0.03228762	Eh
Final Single Point Energy	-1601.91656819	Eh
CPCM Dielectric	-0.13454117	Eh
Nuclear Repulsion	2620.40384666	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/water CONF8_orca
O	-0.526715	-3.114954	1.608125
H	0.436164	-3.009244	1.474623
H	-0.932586	-2.780374	0.790939
H	0.418520	3.154371	1.796220
H	1.935987	3.801909	-1.620169
H	3.392977	-2.211072	-1.556933
O	-0.976162	2.432308	2.747895
H	-0.431630	1.714894	3.177411
O	-3.230427	0.280556	3.426561
H	-2.577737	-0.442439	3.531596
H	-1.167521	3.074927	3.439049
H	-2.681856	1.066803	3.309654
O	1.486657	3.020978	-1.280416
H	1.325605	3.219463	-0.327073
O	1.228460	3.493144	1.367272
H	1.927383	2.916855	1.693265
O	3.019360	-3.067060	-1.250804
H	2.180276	-3.131953	-1.743872
O	1.935476	-0.025320	1.476665
H	1.160448	0.060122	0.873888
H	2.126953	-0.989417	1.467173
O	-1.248458	-1.601483	3.660887
H	-0.991656	-2.168643	2.886037
H	-1.271386	-2.187386	4.423800
O	-1.415563	0.925798	-3.768519
H	-1.347984	1.750183	-3.217917
H	-1.640800	1.215888	-4.658123
O	2.202754	-2.716852	1.239356
H	2.801396	-3.198586	1.818688
H	2.532772	-2.866876	0.311707
O	0.588799	-2.803901	-2.617690
H	0.734738	-1.846410	-2.813653
H	0.421747	-3.221939	-3.468512
O	-3.923537	-0.004309	0.827422
H	-3.736547	0.061603	1.793510
H	-3.431435	-0.781204	0.543417
O	0.523733	0.515021	3.773171
H	-0.074448	-0.258920	3.806142
H	1.103305	0.333247	3.002831
O	-3.176758	-0.727362	-2.468072
H	-3.630260	-0.146655	-1.849663
H	-2.567437	-0.135772	-2.958506
O	-0.087496	0.112643	-0.303566
H	-0.575123	-0.730503	-0.404335
H	-0.781833	0.793052	-0.160408
O	-1.170535	3.043346	-2.179155
H	-0.220744	3.046602	-1.946874
H	-1.600136	2.726044	-1.363917
O	-1.502636	-2.240313	-0.912127
H	-2.148235	-1.728925	-1.450514
H	-0.822206	-2.545056	-1.545920
O	0.961056	-0.139745	-2.884228
H	0.720130	0.059291	-1.957384
H	0.203047	0.217225	-3.389081
O	3.837052	-0.650263	-2.271611
H	3.806035	0.011984	-1.543802
H	3.010619	-0.490096	-2.746724
O	3.595893	1.236338	-0.331608
H	3.081354	0.776420	0.363803
H	2.941102	1.818496	-0.752453
O	-2.097570	1.922163	0.207421
H	-2.809457	1.260547	0.366693
H	-1.786208	2.184552	1.091875

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	H3	0.971837
O1	H2	0.977821
H4	O15	0.977121
H5	O13	0.962903
H6	O17	0.982863
O7	H11	0.962949
O7	H8	0.997839
O9	H12	0.965806
O9	H10	0.979673
O13	H14	0.987014
O15	H16	0.962743
O17	H18	0.975392
O19	H20	0.985550
O19	H21	0.982973
O22	H23	0.993987
O22	H24	0.962208
O25	H26	0.993650
O25	H27	0.962434
O28	H30	0.995968
O28	H29	0.962323
O31	H32	0.988174
O31	H33	0.962580
O34	H35	0.986223
O34	H36	0.962491
O37	H39	0.981004
O37	H38	0.978720
O40	H41	0.961933
O40	H42	0.980702
O43	H45	0.982626
O43	H44	0.979198
O46	H47	0.977787
O46	H48	0.974603
O49	H50	0.983960
O49	H51	0.978543
O52	H54	0.978203
O52	H53	0.978111
O55	H57	0.966632
O55	H56	0.984499
O58	H60	0.971993
O58	H59	0.979730
O61	H63	0.973680
O61	H62	0.984828

Solvation input


CPCM Dielectric	-0.13455253Eh
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	-1602.09535289	Eh
Nuclear Repulsion	2620.40384666	Eh
Electronic Energy	-4222.49919955	Eh
One Electron Energy	-7436.01228769	Eh
Two Electron Energy	3213.51308814	Eh
Potential Energy	-3193.97158795	Eh
Kinetic Energy	1591.87623505	Eh
Virial Ratio	2.00641954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84354	-0.38660	-1.23014
y	0.50903	0.12795	0.63697
z	0.29343	0.05712	0.35056
μ [Debye]			3.63208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.09535289	Eh
Dispersion correction	-0.03228762	Eh
Final Single Point Energy	-1601.91653684	Eh
CPCM Dielectric	-0.13455253	Eh
Nuclear Repulsion	2620.40384666	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/water CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495595
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
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