/15H2O/14H2OH3O/water CONF39

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.083942	0.028996	-1.230755
H	0.189705	4.086136	1.212206
H	-4.228618	-0.011249	-1.677518
O	-0.282290	-2.565179	-0.776309
H	0.701109	-2.551480	-0.699770
O	-3.750638	1.227036	1.829321
H	-3.888745	0.283806	1.597190
H	-0.492449	-3.167044	-1.497374
H	-3.744999	1.241377	2.791913
O	0.656011	3.249341	1.305584
H	-0.047502	2.566747	1.260358
O	-3.663952	-0.785652	-1.590226
H	-2.750612	-0.427083	-1.582645
O	2.341819	-2.235084	-0.458429
H	2.946866	-2.983818	-0.433621
H	2.259587	0.333157	1.219497
O	-0.173065	-0.609168	2.508465
H	-0.603534	0.176149	1.983553
H	-0.677889	-1.468018	2.189475
O	2.967945	-0.532584	-2.385127
H	3.481059	0.138119	-1.865846
H	3.556427	-0.831849	-3.086042
O	2.234517	-0.530644	1.648173
H	2.327564	-1.175979	0.909811
H	0.797137	-0.644360	2.187412
O	4.162708	1.321164	-0.873661
H	4.185193	0.929529	0.005357
H	3.413388	1.956466	-0.846349
O	-3.839472	-1.389385	1.022401
H	-3.815895	-1.227109	0.045443
H	-4.644668	-1.891759	1.184862
O	-1.452109	-2.594098	1.669458
H	-2.341607	-2.221127	1.477452
H	-1.049422	-2.727016	0.782323
O	1.978041	2.940558	-0.983118
H	2.179036	3.826199	-1.302246
H	1.493827	3.066697	-0.126675
O	-1.171751	1.237521	1.128357
H	-1.147957	0.827948	0.221157
H	-2.129788	1.320312	1.375747
O	0.751492	1.206585	-2.780899
H	1.102801	1.894819	-2.181939
H	-0.744160	-0.878972	-1.079414
H	1.465298	0.544557	-2.796682
H	-0.437136	0.462630	-1.844456
H	2.625076	-1.670563	-1.222756

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991476
O1	H43	0.981204
H2	O10	0.962490
H3	O12	0.962376
O4	H8	0.962467
O4	H5	0.986468
O6	H9	0.962715
O6	H7	0.981143
O10	H11	0.981280
O12	H13	0.981233
O14	H15	0.962964
O14	H46	0.991521
H16	O23	0.964647
O17	H18	1.038055
O17	H19	1.046052
O17	H25	1.022548
O20	H21	0.991353
O20	H22	0.962888
O23	H24	0.985035
O26	H28	0.982769
O26	H27	0.962578
O29	H31	0.962867
O29	H30	0.990624
O32	H34	0.983276
O32	H33	0.983453
O35	H36	0.962602
O35	H37	0.991902
O38	H40	0.992920
O38	H39	0.995655
O41	H44	0.973678
O41	H42	0.977669

Solvation input


CPCM Dielectric	-0.17143027Eh
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	-1144.80084937	Eh
Nuclear Repulsion	1468.98284447	Eh
Electronic Energy	-2613.78369384	Eh
One Electron Energy	-4487.76720303	Eh
Two Electron Energy	1873.98350918	Eh
Potential Energy	-2282.25572155	Eh
Kinetic Energy	1137.45487218	Eh
Virial Ratio	2.00645826

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53911	0.18294	0.72206
y	-0.13232	-0.58530	-0.71762
z	-1.54929	0.82729	-0.72200
μ [Debye]			3.17228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80084937	Eh
Dispersion correction	-0.02076194	Eh
Final Single Point Energy	-1144.6768011	Eh
CPCM Dielectric	-0.17143027	Eh
Nuclear Repulsion	1468.98284447	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.084802	0.029483	-1.232230
H	0.193344	4.086272	1.217634
H	-4.229594	-0.011105	-1.675655
O	-0.282683	-2.563950	-0.777879
H	0.700242	-2.550239	-0.695488
O	-3.751781	1.226535	1.829092
H	-3.888597	0.282865	1.598051
H	-0.488463	-3.168026	-1.498295
H	-3.742182	1.241394	2.791657
O	0.655944	3.246792	1.305151
H	-0.050454	2.567827	1.254843
O	-3.664816	-0.785657	-1.590400
H	-2.751377	-0.427297	-1.585141
O	2.341557	-2.233589	-0.458220
H	2.946485	-2.982530	-0.431576
H	2.264167	0.333487	1.224285
O	-0.173533	-0.608490	2.508409
H	-0.604184	0.175913	1.982325
H	-0.678370	-1.467736	2.190701
O	2.967736	-0.532119	-2.385424
H	3.481281	0.140940	-1.869409
H	3.555895	-0.835136	-3.084991
O	2.235082	-0.531518	1.650018
H	2.326214	-1.174980	0.909758
H	0.796896	-0.644072	2.187821
O	4.163469	1.321318	-0.873699
H	4.185498	0.926594	0.003789
H	3.413604	1.955902	-0.844648
O	-3.838658	-1.390270	1.022217
H	-3.817191	-1.226561	0.045443
H	-4.644027	-1.892039	1.185788
O	-1.451002	-2.594408	1.668711
H	-2.341667	-2.222459	1.479987
H	-1.051200	-2.725815	0.780088
O	1.978909	2.940511	-0.983118
H	2.178903	3.826137	-1.302929
H	1.493800	3.066934	-0.127292
O	-1.172514	1.237084	1.127360
H	-1.149623	0.827032	0.220350
H	-2.130338	1.319693	1.375870
O	0.751606	1.207318	-2.781823
H	1.102841	1.894714	-2.181901
H	-0.744993	-0.878581	-1.081775
H	1.464372	0.544173	-2.796586
H	-0.437518	0.464102	-1.844682
H	2.626145	-1.669821	-1.222521

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991447
O1	H43	0.981166
H2	O10	0.962489
H3	O12	0.962379
O4	H8	0.962420
O4	H5	0.986467
O6	H9	0.962728
O6	H7	0.981128
O10	H11	0.981082
O12	H13	0.981234
O14	H15	0.963099
O14	H46	0.991454
H16	O23	0.964535
O17	H18	1.038033
O17	H19	1.045994
O17	H25	1.022632
O20	H21	0.991468
O20	H22	0.962883
O23	H24	0.985055
O26	H28	0.982771
O26	H27	0.962433
O29	H31	0.962885
O29	H30	0.990631
O32	H34	0.983240
O32	H33	0.983487
O35	H36	0.962606
O35	H37	0.991843
O38	H40	0.992979
O38	H39	0.995657
O41	H44	0.973660
O41	H42	0.977643

Solvation input


CPCM Dielectric	-0.17145313Eh
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	-1144.80083197	Eh
Nuclear Repulsion	1468.94770532	Eh
Electronic Energy	-2613.74853729	Eh
One Electron Energy	-4487.70282602	Eh
Two Electron Energy	1873.95428873	Eh
Potential Energy	-2282.25624768	Eh
Kinetic Energy	1137.45541571	Eh
Virial Ratio	2.00645776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54116	0.18291	0.72408
y	-0.13138	-0.58549	-0.71688
z	-1.53639	0.82768	-0.70871
μ [Debye]			3.15476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80083197	Eh
Dispersion correction	-0.02075891	Eh
Final Single Point Energy	-1144.67679031	Eh
CPCM Dielectric	-0.17145313	Eh
Nuclear Repulsion	1468.94770532	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.085058	0.029414	-1.232536
H	0.190561	4.085488	1.214446
H	-4.230650	-0.011326	-1.675949
O	-0.282634	-2.564242	-0.777069
H	0.700520	-2.548657	-0.698329
O	-3.751043	1.226696	1.829496
H	-3.889148	0.283488	1.597331
H	-0.489664	-3.167183	-1.498078
H	-3.742512	1.240599	2.792071
O	0.655946	3.247954	1.304925
H	-0.048374	2.566433	1.259626
O	-3.665379	-0.785482	-1.590389
H	-2.752248	-0.426413	-1.584352
O	2.341534	-2.232904	-0.457552
H	2.946227	-2.982041	-0.431302
H	2.263250	0.333415	1.224148
O	-0.173705	-0.608617	2.508345
H	-0.604199	0.175846	1.982161
H	-0.677659	-1.467918	2.189587
O	2.967216	-0.532167	-2.385727
H	3.481712	0.138453	-1.867555
H	3.555412	-0.834797	-3.085425
O	2.235417	-0.531063	1.650938
H	2.326778	-1.175408	0.911407
H	0.797163	-0.643599	2.188903
O	4.163613	1.320712	-0.874141
H	4.185789	0.927610	0.004054
H	3.414373	1.956094	-0.845953
O	-3.838948	-1.389748	1.022395
H	-3.816096	-1.227426	0.045412
H	-4.644106	-1.892007	1.185476
O	-1.451395	-2.594508	1.669240
H	-2.341382	-2.222280	1.478065
H	-1.049559	-2.727022	0.781693
O	1.978941	2.940118	-0.983185
H	2.178956	3.825994	-1.302311
H	1.494812	3.065856	-0.126707
O	-1.172149	1.237060	1.126992
H	-1.148585	0.827467	0.219780
H	-2.130153	1.319595	1.374786
O	0.751249	1.207468	-2.781798
H	1.102667	1.895285	-2.182487
H	-0.745480	-0.878654	-1.081517
H	1.464673	0.545072	-2.797536
H	-0.437758	0.463395	-1.845371
H	2.625501	-1.669427	-1.222344

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991415
O1	H43	0.981177
H2	O10	0.962410
H3	O12	0.962377
O4	H8	0.962421
O4	H5	0.986425
O6	H9	0.962713
O6	H7	0.981129
O10	H11	0.981116
O12	H13	0.981211
O14	H15	0.963093
O14	H46	0.991489
H16	O23	0.964493
O17	H18	1.038064
O17	H19	1.045932
O17	H25	1.022669
O20	H21	0.991433
O20	H22	0.962879
O23	H24	0.985106
O26	H28	0.982785
O26	H27	0.962417
O29	H31	0.962881
O29	H30	0.990639
O32	H34	0.983246
O32	H33	0.983452
O35	H36	0.962613
O35	H37	0.991839
O38	H40	0.992968
O38	H39	0.995668
O41	H44	0.973648
O41	H42	0.977630

Solvation input


CPCM Dielectric	-0.17143323Eh
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	-1144.80086432	Eh
Nuclear Repulsion	1468.92111961	Eh
Electronic Energy	-2613.72198393	Eh
One Electron Energy	-4487.64712653	Eh
Two Electron Energy	1873.92514259	Eh
Potential Energy	-2282.25676355	Eh
Kinetic Energy	1137.45589923	Eh
Virial Ratio	2.00645736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54348	0.18308	0.72655
y	-0.13558	-0.58524	-0.72081
z	-1.54089	0.82728	-0.71361
μ [Debye]			3.17133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80086432	Eh
Dispersion correction	-0.02075826	Eh
Final Single Point Energy	-1144.67682854	Eh
CPCM Dielectric	-0.17143323	Eh
Nuclear Repulsion	1468.92111961	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.085748	0.029610	-1.233776
H	0.192435	4.085294	1.216668
H	-4.231438	-0.010716	-1.675647
O	-0.282503	-2.563426	-0.777633
H	0.700592	-2.548290	-0.698062
O	-3.751094	1.226147	1.829413
H	-3.888311	0.282558	1.598320
H	-0.489026	-3.166898	-1.498377
H	-3.742634	1.241132	2.791975
O	0.656102	3.246617	1.305699
H	-0.049280	2.566375	1.256774
O	-3.666717	-0.785274	-1.590163
H	-2.753334	-0.426879	-1.584453
O	2.341333	-2.231962	-0.456274
H	2.946117	-2.980961	-0.430222
H	2.264113	0.334040	1.226946
O	-0.173654	-0.608525	2.507978
H	-0.604040	0.176021	1.981710
H	-0.677628	-1.467806	2.189334
O	2.967080	-0.532647	-2.385718
H	3.481300	0.138535	-1.868079
H	3.555209	-0.835371	-3.085432
O	2.235966	-0.531006	1.652668
H	2.328092	-1.174473	0.912446
H	0.797120	-0.643736	2.188478
O	4.164106	1.320391	-0.874680
H	4.186350	0.926545	0.003245
H	3.414814	1.955683	-0.846057
O	-3.838836	-1.390355	1.022603
H	-3.816076	-1.227626	0.045689
H	-4.644210	-1.892251	1.185646
O	-1.451039	-2.594804	1.669077
H	-2.341083	-2.222558	1.478344
H	-1.049409	-2.726586	0.781331
O	1.979388	2.939783	-0.982726
H	2.179488	3.825454	-1.302370
H	1.494515	3.066106	-0.126749
O	-1.172614	1.236529	1.126039
H	-1.149511	0.826960	0.218791
H	-2.130465	1.319352	1.374157
O	0.751288	1.207968	-2.782232
H	1.102898	1.895458	-2.182653
H	-0.745729	-0.878295	-1.082714
H	1.464314	0.545135	-2.797797
H	-0.438561	0.463915	-1.846486
H	2.624758	-1.668539	-1.221361

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991406
O1	H43	0.981185
H2	O10	0.962441
H3	O12	0.962371
O4	H8	0.962446
O4	H5	0.986426
O6	H9	0.962716
O6	H7	0.981118
O10	H11	0.981166
O12	H13	0.981197
O14	H15	0.963038
O14	H46	0.991531
H16	O23	0.964539
O17	H18	1.038125
O17	H19	1.045891
O17	H25	1.022606
O20	H21	0.991392
O20	H22	0.962880
O23	H24	0.985122
O26	H28	0.982779
O26	H27	0.962477
O29	H31	0.962865
O29	H30	0.990636
O32	H34	0.983243
O32	H33	0.983425
O35	H36	0.962614
O35	H37	0.991845
O38	H40	0.992925
O38	H39	0.995680
O41	H44	0.973651
O41	H42	0.977633

Solvation input


CPCM Dielectric	-0.17147343Eh
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	-1144.80082145	Eh
Nuclear Repulsion	1468.89141781	Eh
Electronic Energy	-2613.69223927	Eh
One Electron Energy	-4487.58716707	Eh
Two Electron Energy	1873.89492780	Eh
Potential Energy	-2282.25587415	Eh
Kinetic Energy	1137.45505269	Eh
Virial Ratio	2.00645807

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54488	0.18276	0.72764
y	-0.13140	-0.58495	-0.71635
z	-1.54175	0.82701	-0.71475
μ [Debye]			3.16806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80082145	Eh
Dispersion correction	-0.02075691	Eh
Final Single Point Energy	-1144.67679275	Eh
CPCM Dielectric	-0.17147343	Eh
Nuclear Repulsion	1468.89141781	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.087302	0.030306	-1.236703
H	0.193142	4.084067	1.218662
H	-4.234505	-0.011026	-1.673834
O	-0.282722	-2.561812	-0.779382
H	0.700103	-2.546198	-0.696190
O	-3.751172	1.225470	1.830096
H	-3.889024	0.282254	1.597729
H	-0.486036	-3.166714	-1.499863
H	-3.739624	1.238796	2.792660
O	0.656589	3.245023	1.305414
H	-0.049092	2.564979	1.257781
O	-3.668863	-0.785112	-1.589981
H	-2.755891	-0.425827	-1.585698
O	2.340559	-2.229083	-0.454016
H	2.945028	-2.978276	-0.426778
H	2.268452	0.335196	1.232854
O	-0.174186	-0.607582	2.507341
H	-0.604450	0.176179	1.979688
H	-0.676921	-1.467504	2.188780
O	2.966460	-0.532994	-2.385983
H	3.481303	0.139289	-1.870445
H	3.554261	-0.838586	-3.084755
O	2.237083	-0.530754	1.656634
H	2.327819	-1.173031	0.915173
H	0.797321	-0.642363	2.189985
O	4.165358	1.319391	-0.875508
H	4.186577	0.923624	0.001615
H	3.416128	1.954723	-0.846457
O	-3.838175	-1.391249	1.022932
H	-3.817267	-1.227628	0.046145
H	-4.643388	-1.893069	1.187019
O	-1.449796	-2.595275	1.668269
H	-2.340428	-2.223498	1.479396
H	-1.049929	-2.726329	0.779644
O	1.980487	2.938985	-0.982695
H	2.179686	3.825010	-1.301915
H	1.495977	3.064428	-0.126404
O	-1.173301	1.235975	1.123613
H	-1.150386	0.826532	0.216278
H	-2.131071	1.318623	1.372080
O	0.751257	1.209114	-2.783599
H	1.102813	1.895834	-2.183111
H	-0.747395	-0.877715	-1.086067
H	1.463721	0.545703	-2.798872
H	-0.439708	0.464982	-1.848666
H	2.624968	-1.666237	-1.219176

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991373
O1	H43	0.981188
H2	O10	0.962447
H3	O12	0.962388
O4	H8	0.962463
O4	H5	0.986463
O6	H9	0.962726
O6	H7	0.981149
O10	H11	0.981180
O12	H13	0.981133
O14	H15	0.963024
O14	H46	0.991541
H16	O23	0.964595
O17	H18	1.038184
O17	H19	1.045796
O17	H25	1.022619
O20	H21	0.991366
O20	H22	0.962901
O23	H24	0.985148
O26	H28	0.982770
O26	H27	0.962511
O29	H31	0.962869
O29	H30	0.990617
O32	H34	0.983221
O32	H33	0.983421
O35	H36	0.962612
O35	H37	0.991827
O38	H40	0.992920
O38	H39	0.995704
O41	H44	0.973628
O41	H42	0.977631

Solvation input


CPCM Dielectric	-0.17148468Eh
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	-1144.80083380	Eh
Nuclear Repulsion	1468.82486451	Eh
Electronic Energy	-2613.62569831	Eh
One Electron Energy	-4487.45681612	Eh
Two Electron Energy	1873.83111781	Eh
Potential Energy	-2282.25572957	Eh
Kinetic Energy	1137.45489577	Eh
Virial Ratio	2.00645822

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54688	0.18286	0.72974
y	-0.13485	-0.58473	-0.71959
z	-1.53196	0.82762	-0.70434
μ [Debye]			3.16086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.8008338	Eh
Dispersion correction	-0.02075308	Eh
Final Single Point Energy	-1144.6768199	Eh
CPCM Dielectric	-0.17148468	Eh
Nuclear Repulsion	1468.82486451	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.087982	0.030360	-1.237466
H	0.194030	4.083449	1.218981
H	-4.235274	-0.010646	-1.673318
O	-0.282731	-2.561685	-0.779334
H	0.700193	-2.544702	-0.697680
O	-3.751140	1.224852	1.829573
H	-3.888220	0.281119	1.599002
H	-0.486370	-3.165981	-1.500197
H	-3.740116	1.239963	2.792121
O	0.656938	3.244159	1.306046
H	-0.049012	2.564628	1.256632
O	-3.669841	-0.784909	-1.589730
H	-2.756729	-0.425991	-1.586259
O	2.340449	-2.227803	-0.453119
H	2.944593	-2.977314	-0.425817
H	2.268622	0.335779	1.233584
O	-0.174106	-0.607094	2.507163
H	-0.604647	0.176173	1.979041
H	-0.677269	-1.467150	2.189718
O	2.965949	-0.532951	-2.386203
H	3.481769	0.137734	-1.869552
H	3.553687	-0.838859	-3.084876
O	2.237751	-0.529872	1.657857
H	2.328297	-1.172532	0.916688
H	0.797382	-0.642194	2.189611
O	4.165430	1.318770	-0.875854
H	4.187715	0.923552	0.001426
H	3.416061	1.953876	-0.846259
O	-3.838335	-1.391618	1.023056
H	-3.817061	-1.228361	0.046234
H	-4.643534	-1.893527	1.186967
O	-1.449453	-2.595234	1.668255
H	-2.340007	-2.224001	1.477924
H	-1.048424	-2.726990	0.780264
O	1.980710	2.938625	-0.982356
H	2.180218	3.824568	-1.301604
H	1.496091	3.064282	-0.126178
O	-1.173224	1.235870	1.122992
H	-1.150915	0.826335	0.215660
H	-2.130800	1.318403	1.372321
O	0.751019	1.209390	-2.783751
H	1.102803	1.896261	-2.183570
H	-0.747921	-0.877568	-1.086568
H	1.463651	0.546219	-2.799467
H	-0.440188	0.465120	-1.849149
H	2.624414	-1.665889	-1.219122

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991367
O1	H43	0.981196
H2	O10	0.962430
H3	O12	0.962385
O4	H8	0.962438
O4	H5	0.986456
O6	H9	0.962730
O6	H7	0.981115
O10	H11	0.981106
O12	H13	0.981126
O14	H15	0.963069
O14	H46	0.991536
H16	O23	0.964527
O17	H18	1.038165
O17	H19	1.045773
O17	H25	1.022673
O20	H21	0.991371
O20	H22	0.962891
O23	H24	0.985161
O26	H28	0.982746
O26	H27	0.962452
O29	H31	0.962873
O29	H30	0.990599
O32	H34	0.983215
O32	H33	0.983426
O35	H36	0.962610
O35	H37	0.991809
O38	H40	0.992939
O38	H39	0.995725
O41	H44	0.973595
O41	H42	0.977630

Solvation input


CPCM Dielectric	-0.17148966Eh
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	-1144.80082634	Eh
Nuclear Repulsion	1468.83272574	Eh
Electronic Energy	-2613.63355208	Eh
One Electron Energy	-4487.47375131	Eh
Two Electron Energy	1873.84019922	Eh
Potential Energy	-2282.25609410	Eh
Kinetic Energy	1137.45526776	Eh
Virial Ratio	2.00645789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.54904	0.18294	0.73198
y	-0.13602	-0.58433	-0.72035
z	-1.53374	0.82699	-0.70674
μ [Debye]			3.16878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80082634	Eh
Dispersion correction	-0.0207527	Eh
Final Single Point Energy	-1144.67681432	Eh
CPCM Dielectric	-0.17148966	Eh
Nuclear Repulsion	1468.83272574	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.089173	0.030839	-1.239336
H	0.195311	4.082222	1.220067
H	-4.237197	-0.010480	-1.672623
O	-0.282799	-2.560642	-0.780209
H	0.700062	-2.543252	-0.697834
O	-3.750795	1.224197	1.829857
H	-3.888148	0.280594	1.598927
H	-0.485726	-3.165323	-1.500939
H	-3.739511	1.238855	2.792397
O	0.657635	3.242577	1.306635
H	-0.048700	2.563616	1.255686
O	-3.671734	-0.784745	-1.589339
H	-2.758639	-0.425854	-1.586227
O	2.339947	-2.225769	-0.451090
H	2.944010	-2.975365	-0.423889
H	2.270135	0.337436	1.237678
O	-0.174468	-0.606905	2.506623
H	-0.604670	0.176253	1.977985
H	-0.676027	-1.467214	2.187722
O	2.965355	-0.533432	-2.386326
H	3.481447	0.137440	-1.870172
H	3.552980	-0.840014	-3.084782
O	2.238587	-0.528847	1.660558
H	2.329486	-1.170361	0.918404
H	0.797888	-0.640906	2.191434
O	4.166125	1.317482	-0.876184
H	4.187635	0.921812	0.000874
H	3.417319	1.953239	-0.846607
O	-3.838465	-1.392203	1.023480
H	-3.816693	-1.229520	0.046583
H	-4.643655	-1.894177	1.187231
O	-1.448970	-2.595655	1.667844
H	-2.339451	-2.224094	1.477915
H	-1.048157	-2.726913	0.779708
O	1.981565	2.937797	-0.981897
H	2.180936	3.823684	-1.301388
H	1.496405	3.063682	-0.126078
O	-1.173403	1.235373	1.121631
H	-1.150868	0.826203	0.214107
H	-2.130994	1.317859	1.370879
O	0.750892	1.210081	-2.784544
H	1.102851	1.896465	-2.183918
H	-0.748757	-0.876904	-1.088079
H	1.463075	0.546459	-2.800155
H	-0.441381	0.465642	-1.850966
H	2.623224	-1.664618	-1.217941

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991352
O1	H43	0.981203
H2	O10	0.962414
H3	O12	0.962378
O4	H8	0.962429
O4	H5	0.986460
O6	H9	0.962718
O6	H7	0.981112
O10	H11	0.981067
O12	H13	0.981099
O14	H15	0.963082
O14	H46	0.991563
H16	O23	0.964505
O17	H18	1.038204
O17	H19	1.045653
O17	H25	1.022730
O20	H21	0.991380
O20	H22	0.962879
O23	H24	0.985188
O26	H28	0.982737
O26	H27	0.962418
O29	H31	0.962872
O29	H30	0.990589
O32	H34	0.983191
O32	H33	0.983406
O35	H36	0.962611
O35	H37	0.991793
O38	H40	0.992930
O38	H39	0.995755
O41	H44	0.973572
O41	H42	0.977625

Solvation input


CPCM Dielectric	-0.17151478Eh
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	-1144.80082476	Eh
Nuclear Repulsion	1468.81580085	Eh
Electronic Energy	-2613.61662561	Eh
One Electron Energy	-4487.43729042	Eh
Two Electron Energy	1873.82066481	Eh
Potential Energy	-2282.25638499	Eh
Kinetic Energy	1137.45556023	Eh
Virial Ratio	2.00645763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55194	0.18284	0.73478
y	-0.13421	-0.58385	-0.71806
z	-1.53518	0.82696	-0.70822
μ [Debye]			3.17173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80082476	Eh
Dispersion correction	-0.0207517	Eh
Final Single Point Energy	-1144.67682214	Eh
CPCM Dielectric	-0.17151478	Eh
Nuclear Repulsion	1468.81580085	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF39_orca
O	-1.089173	0.030839	-1.239336
H	0.195311	4.082222	1.220067
H	-4.237197	-0.010480	-1.672623
O	-0.282799	-2.560642	-0.780209
H	0.700062	-2.543252	-0.697834
O	-3.750795	1.224197	1.829857
H	-3.888148	0.280594	1.598927
H	-0.485726	-3.165323	-1.500939
H	-3.739511	1.238855	2.792397
O	0.657635	3.242577	1.306635
H	-0.048700	2.563616	1.255686
O	-3.671734	-0.784745	-1.589339
H	-2.758639	-0.425854	-1.586227
O	2.339947	-2.225769	-0.451090
H	2.944010	-2.975365	-0.423889
H	2.270135	0.337436	1.237678
O	-0.174468	-0.606905	2.506623
H	-0.604670	0.176253	1.977985
H	-0.676027	-1.467214	2.187722
O	2.965355	-0.533432	-2.386326
H	3.481447	0.137440	-1.870172
H	3.552980	-0.840014	-3.084782
O	2.238587	-0.528847	1.660558
H	2.329486	-1.170361	0.918404
H	0.797888	-0.640906	2.191434
O	4.166125	1.317482	-0.876184
H	4.187635	0.921812	0.000874
H	3.417319	1.953239	-0.846607
O	-3.838465	-1.392203	1.023480
H	-3.816693	-1.229520	0.046583
H	-4.643655	-1.894177	1.187231
O	-1.448970	-2.595655	1.667844
H	-2.339451	-2.224094	1.477915
H	-1.048157	-2.726913	0.779708
O	1.981565	2.937797	-0.981897
H	2.180936	3.823684	-1.301388
H	1.496405	3.063682	-0.126078
O	-1.173403	1.235373	1.121631
H	-1.150868	0.826203	0.214107
H	-2.130994	1.317859	1.370879
O	0.750892	1.210081	-2.784544
H	1.102851	1.896465	-2.183918
H	-0.748757	-0.876904	-1.088079
H	1.463075	0.546459	-2.800155
H	-0.441381	0.465642	-1.850966
H	2.623224	-1.664618	-1.217941

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.991352
O1	H43	0.981203
H2	O10	0.962414
H3	O12	0.962378
O4	H8	0.962429
O4	H5	0.986460
O6	H9	0.962718
O6	H7	0.981112
O10	H11	0.981067
O12	H13	0.981099
O14	H15	0.963082
O14	H46	0.991563
H16	O23	0.964505
O17	H18	1.038204
O17	H19	1.045653
O17	H25	1.022730
O20	H21	0.991380
O20	H22	0.962879
O23	H24	0.985188
O26	H28	0.982737
O26	H27	0.962418
O29	H31	0.962872
O29	H30	0.990589
O32	H34	0.983191
O32	H33	0.983406
O35	H36	0.962611
O35	H37	0.991793
O38	H40	0.992930
O38	H39	0.995755
O41	H44	0.973572
O41	H42	0.977625

Solvation input


CPCM Dielectric	-0.17150974Eh
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	-1144.80082159	Eh
Nuclear Repulsion	1468.81580085	Eh
Electronic Energy	-2613.61662244	Eh
One Electron Energy	-4487.43738304	Eh
Two Electron Energy	1873.82076060	Eh
Potential Energy	-2282.25641545	Eh
Kinetic Energy	1137.45559386	Eh
Virial Ratio	2.00645760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.55194	0.18265	0.73459
y	-0.13421	-0.58378	-0.71799
z	-1.53518	0.82699	-0.70820
μ [Debye]			3.17132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.80082159	Eh
Dispersion correction	-0.0207517	Eh
Final Single Point Energy	-1144.67681897	Eh
CPCM Dielectric	-0.17150974	Eh
Nuclear Repulsion	1468.81580085	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497047
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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