/15H2O/14H2O/water CONF3

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.898972	-3.247878	-0.218622
H	-1.095524	-3.258525	1.175653
H	2.664689	-1.630751	0.126933
O	-2.208253	2.235354	1.354580
H	-2.113333	1.297775	1.103336
O	-0.361322	-0.168080	-1.873765
H	-0.743676	-0.205137	-0.965796
H	-1.377723	2.420321	1.828002
H	-0.948537	0.448637	-2.368848
O	-1.839596	-3.099189	0.551120
H	-2.564389	-3.657593	0.849801
O	2.960574	-0.749353	0.419009
H	2.684645	-0.135438	-0.288305
O	1.215958	3.356367	-0.129987
H	1.533101	2.563209	-0.607447
H	0.313016	3.498642	-0.471168
O	-1.484311	3.453487	-0.947770
H	-1.821421	3.032529	-0.119200
H	-1.904571	4.318533	-0.993302
O	0.865893	-0.294705	2.136042
H	1.638216	-0.424756	1.539685
H	0.819185	0.668882	2.301105
O	0.389729	-3.314097	2.121325
H	0.993675	-3.375480	1.354004
H	0.458522	-2.389178	2.396330
O	-1.970033	1.716146	-3.015797
H	-1.835577	2.378303	-2.303886
H	-2.866588	1.394440	-2.885547
O	0.483714	2.433378	2.282427
H	0.853540	2.998122	2.967951
H	0.817537	2.791109	1.421922
O	-0.277800	-3.015071	-1.811473
H	-0.314783	-2.056049	-1.981950
H	-0.916479	-3.150539	-1.088501
O	1.968137	1.030345	-1.442342
H	2.418773	1.131269	-2.287206
H	1.101014	0.593112	-1.649478
O	-1.392750	-0.348327	0.625073
H	-1.745836	-1.257708	0.648249
H	1.152784	-3.185192	-0.863166
H	-0.570830	-0.375364	1.170564
H	2.429960	-4.001383	-0.495276

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	H42	0.962422
O1	H40	0.988010
H2	O10	0.984415
H3	O12	0.974535
O4	H5	0.975289
O4	H8	0.973715
O6	H9	0.985022
O6	H7	0.985888
O10	H11	0.962471
O12	H13	0.976382
O14	H16	0.975680
O14	H15	0.978595
O17	H18	0.988624
O17	H19	0.962806
O20	H21	0.984397
O20	H22	0.978738
O23	H24	0.978417
O23	H25	0.967386
O26	H28	0.961390
O26	H27	0.981503
O29	H31	0.989888
O29	H30	0.962107
O32	H33	0.974758
O32	H34	0.974141
O35	H36	0.962836
O35	H37	0.992965
O38	H39	0.975797
O38	H41	0.986835

Solvation input


CPCM Dielectric	-0.08649100Eh
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	-1068.05715807	Eh
Nuclear Repulsion	1296.34846152	Eh
Electronic Energy	-2364.40561959	Eh
One Electron Energy	-4058.15535301	Eh
Two Electron Energy	1693.74973342	Eh
Potential Energy	-2129.30337065	Eh
Kinetic Energy	1061.24621258	Eh
Virial Ratio	2.00641787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19730	-0.23821	-1.43550
y	0.37875	0.03901	0.41776
z	-0.48708	-0.21329	-0.70037
μ [Debye]			4.19644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05715807	Eh
Dispersion correction	-0.01891655	Eh
Final Single Point Energy	-1067.9377874	Eh
CPCM Dielectric	-0.086491	Eh
Nuclear Repulsion	1296.34846152	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.895923	-3.245344	-0.219925
H	-1.095114	-3.261309	1.176409
H	2.664039	-1.631890	0.122589
O	-2.203789	2.233738	1.350755
H	-2.108753	1.295216	1.103453
O	-0.360095	-0.168527	-1.869996
H	-0.742229	-0.203837	-0.961572
H	-1.373909	2.418798	1.824794
H	-0.946941	0.449235	-2.363428
O	-1.837394	-3.098672	0.550919
H	-2.564846	-3.653033	0.849707
O	2.954045	-0.750938	0.423176
H	2.687062	-0.137364	-0.288780
O	1.213375	3.357229	-0.133301
H	1.528695	2.564507	-0.611972
H	0.310174	3.497873	-0.472934
O	-1.485702	3.453408	-0.949061
H	-1.819533	3.029808	-0.120323
H	-1.911412	4.315580	-0.992176
O	0.865721	-0.289410	2.141583
H	1.633926	-0.423427	1.542061
H	0.820608	0.674908	2.300776
O	0.387006	-3.323094	2.116220
H	0.993421	-3.379976	1.350867
H	0.457089	-2.400994	2.396096
O	-1.965876	1.714984	-3.014182
H	-1.838207	2.379674	-2.304236
H	-2.863007	1.392333	-2.885814
O	0.484926	2.436136	2.280406
H	0.853638	3.003615	2.964094
H	0.817670	2.793414	1.419050
O	-0.277299	-3.012624	-1.811530
H	-0.316037	-2.053939	-1.980716
H	-0.917362	-3.148238	-1.090149
O	1.968766	1.031862	-1.438056
H	2.420825	1.133018	-2.281784
H	1.103073	0.592831	-1.647155
O	-1.390210	-0.348806	0.625975
H	-1.740392	-1.259328	0.650410
H	1.149685	-3.182793	-0.864331
H	-0.568430	-0.374393	1.172365
H	2.425182	-4.000096	-0.495935

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	H42	0.962261
O1	H40	0.987949
H2	O10	0.984209
H3	O12	0.974953
O4	H5	0.975199
O4	H8	0.973479
O6	H9	0.984628
O6	H7	0.986158
O10	H11	0.962173
O12	H13	0.977054
O14	H16	0.975143
O14	H15	0.978244
O17	H18	0.988780
O17	H19	0.962512
O20	H21	0.983629
O20	H22	0.978410
O23	H24	0.978131
O23	H25	0.966184
O26	H28	0.961991
O26	H27	0.980885
O29	H31	0.990101
O29	H30	0.961982
O32	H33	0.974270
O32	H34	0.973890
O35	H36	0.962531
O35	H37	0.992922
O38	H39	0.975846
O38	H41	0.987177

Solvation input


CPCM Dielectric	-0.08647279Eh
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	-1068.05729680	Eh
Nuclear Repulsion	1296.93165011	Eh
Electronic Energy	-2364.98894691	Eh
One Electron Energy	-4059.32874712	Eh
Two Electron Energy	1694.33980021	Eh
Potential Energy	-2129.32193963	Eh
Kinetic Energy	1061.26464283	Eh
Virial Ratio	2.00640053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19850	-0.23594	-1.43443
y	0.37482	0.03291	0.40773
z	-0.49492	-0.21261	-0.70754
μ [Debye]			4.19547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0572968	Eh
Dispersion correction	-0.01893344	Eh
Final Single Point Energy	-1067.93781943	Eh
CPCM Dielectric	-0.08647279	Eh
Nuclear Repulsion	1296.93165011	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.889399	-3.241610	-0.222586
H	-1.091652	-3.267601	1.174361
H	2.655988	-1.633085	0.123379
O	-2.196706	2.229712	1.345857
H	-2.099236	1.291392	1.098382
O	-0.356493	-0.168377	-1.862845
H	-0.739872	-0.203147	-0.954258
H	-1.366002	2.415875	1.817940
H	-0.943570	0.449808	-2.355123
O	-1.835009	-3.096023	0.551929
H	-2.565244	-3.646323	0.850694
O	2.949195	-0.753826	0.427571
H	2.683046	-0.140472	-0.285607
O	1.207952	3.360692	-0.140342
H	1.523707	2.565955	-0.615438
H	0.304661	3.496367	-0.480907
O	-1.491088	3.451730	-0.950782
H	-1.820598	3.025879	-0.120859
H	-1.922027	4.311273	-0.990774
O	0.866893	-0.281124	2.149446
H	1.632014	-0.418858	1.547579
H	0.821598	0.684223	2.302189
O	0.383419	-3.341211	2.109453
H	0.988522	-3.392301	1.342510
H	0.455046	-2.422007	2.394433
O	-1.960323	1.711501	-3.013619
H	-1.835825	2.378797	-2.305942
H	-2.857887	1.389543	-2.883069
O	0.487740	2.442244	2.275319
H	0.854950	3.013315	2.956772
H	0.817968	2.799908	1.412824
O	-0.278492	-3.008123	-1.812954
H	-0.316385	-2.048923	-1.978428
H	-0.918559	-3.143158	-1.091652
O	1.971082	1.035313	-1.430754
H	2.423331	1.136347	-2.274125
H	1.105490	0.596612	-1.640518
O	-1.383763	-0.349803	0.628796
H	-1.731381	-1.261619	0.653866
H	1.143182	-3.177676	-0.867469
H	-0.563771	-0.374121	1.178736
H	2.417039	-3.997010	-0.499517

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	H42	0.962145
O1	H40	0.988333
H2	O10	0.984602
H3	O12	0.975500
O4	H5	0.975289
O4	H8	0.973441
O6	H9	0.984454
O6	H7	0.986772
O10	H11	0.961943
O12	H13	0.977579
O14	H16	0.974847
O14	H15	0.978276
O17	H18	0.989292
O17	H19	0.962352
O20	H21	0.983171
O20	H22	0.978405
O23	H24	0.978244
O23	H25	0.965029
O26	H28	0.962456
O26	H27	0.980607
O29	H31	0.990390
O29	H30	0.961948
O32	H33	0.974106
O32	H34	0.973754
O35	H36	0.962295
O35	H37	0.992829
O38	H39	0.976153
O38	H41	0.987630

Solvation input


CPCM Dielectric	-0.08673216Eh
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	-1068.05753105	Eh
Nuclear Repulsion	1297.67054954	Eh
Electronic Energy	-2365.72808059	Eh
One Electron Energy	-4060.77372659	Eh
Two Electron Energy	1695.04564601	Eh
Potential Energy	-2129.33213247	Eh
Kinetic Energy	1061.27460142	Eh
Virial Ratio	2.00639130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.20949	-0.23287	-1.44236
y	0.37190	0.02199	0.39389
z	-0.49859	-0.21074	-0.70933
μ [Debye]			4.20642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05753105	Eh
Dispersion correction	-0.01896304	Eh
Final Single Point Energy	-1067.93788046	Eh
CPCM Dielectric	-0.08673216	Eh
Nuclear Repulsion	1297.67054954	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.880089	-3.236769	-0.228596
H	-1.090922	-3.270361	1.174554
H	2.644527	-1.634508	0.124602
O	-2.185320	2.223940	1.337621
H	-2.086528	1.283860	1.095541
O	-0.350894	-0.167798	-1.851772
H	-0.733767	-0.201330	-0.941933
H	-1.355058	2.412656	1.810163
H	-0.938411	0.450386	-2.343786
O	-1.832800	-3.093250	0.550560
H	-2.568178	-3.636249	0.850210
O	2.940890	-0.758022	0.435652
H	2.679551	-0.141591	-0.277082
O	1.201014	3.367280	-0.151080
H	1.515787	2.570565	-0.624547
H	0.296235	3.500198	-0.489330
O	-1.499036	3.450305	-0.954362
H	-1.822513	3.018340	-0.124124
H	-1.938467	4.305920	-0.989129
O	0.866385	-0.269011	2.162306
H	1.629601	-0.416235	1.560398
H	0.823860	0.698573	2.303568
O	0.379107	-3.371336	2.096787
H	0.987019	-3.408951	1.330291
H	0.453049	-2.458133	2.399239
O	-1.952629	1.706063	-3.012935
H	-1.834044	2.375602	-2.306038
H	-2.849996	1.382860	-2.883030
O	0.492027	2.453698	2.266559
H	0.857980	3.029609	2.944734
H	0.819896	2.809355	1.401911
O	-0.281346	-3.000285	-1.816141
H	-0.318976	-2.039769	-1.976645
H	-0.922401	-3.137129	-1.095934
O	1.973974	1.040084	-1.420457
H	2.427614	1.141021	-2.263106
H	1.110720	0.597422	-1.631214
O	-1.374672	-0.352364	0.634775
H	-1.718626	-1.266234	0.659837
H	1.132590	-3.172006	-0.873210
H	-0.555272	-0.373733	1.186719
H	2.406325	-3.992668	-0.506890

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	H42	0.962162
O1	H40	0.989180
H2	O10	0.985454
H3	O12	0.976120
O4	H5	0.975763
O4	H8	0.973779
O6	H9	0.984584
O6	H7	0.987686
O10	H11	0.961987
O12	H13	0.977893
O14	H16	0.975041
O14	H15	0.978779
O17	H18	0.990215
O17	H19	0.962489
O20	H21	0.983090
O20	H22	0.978766
O23	H24	0.979024
O23	H25	0.964823
O26	H28	0.962602
O26	H27	0.980841
O29	H31	0.990760
O29	H30	0.962038
O32	H33	0.974561
O32	H34	0.973846
O35	H36	0.962307
O35	H37	0.992762
O38	H39	0.976776
O38	H41	0.988188

Solvation input


CPCM Dielectric	-0.08686813Eh
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	-1068.05779025	Eh
Nuclear Repulsion	1298.50335811	Eh
Electronic Energy	-2366.56114835	Eh
One Electron Energy	-4062.43664185	Eh
Two Electron Energy	1695.87549350	Eh
Potential Energy	-2129.33710544	Eh
Kinetic Energy	1061.27931519	Eh
Virial Ratio	2.00638708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21690	-0.22800	-1.44490
y	0.36824	0.00380	0.37204
z	-0.48449	-0.20881	-0.69330
μ [Debye]			4.18185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05779025	Eh
Dispersion correction	-0.01899409	Eh
Final Single Point Energy	-1067.93793881	Eh
CPCM Dielectric	-0.08686813	Eh
Nuclear Repulsion	1298.50335811	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.844761	-3.221770	-0.251782
H	-1.080749	-3.304878	1.157018
H	2.602420	-1.640921	0.132442
O	-2.145893	2.201259	1.310497
H	-2.038963	1.256011	1.084916
O	-0.328047	-0.165321	-1.811253
H	-0.709162	-0.196916	-0.897375
H	-1.315011	2.404758	1.778878
H	-0.918059	0.450420	-2.304583
O	-1.828038	-3.078082	0.547859
H	-2.585462	-3.590572	0.850032
O	2.912010	-0.775402	0.467167
H	2.670427	-0.143959	-0.240734
O	1.175947	3.396166	-0.193607
H	1.493489	2.588676	-0.651225
H	0.265509	3.512390	-0.525744
O	-1.531189	3.445248	-0.967920
H	-1.826117	2.990389	-0.134252
H	-2.004549	4.284957	-0.983303
O	0.867185	-0.224268	2.211890
H	1.619241	-0.408530	1.604853
H	0.834658	0.752267	2.303829
O	0.364021	-3.485112	2.051544
H	0.978183	-3.464737	1.282817
H	0.448285	-2.598165	2.431436
O	-1.925238	1.683399	-3.009033
H	-1.827665	2.366313	-2.309420
H	-2.821618	1.355161	-2.882898
O	0.510497	2.498519	2.232216
H	0.866965	3.093903	2.899478
H	0.823761	2.852118	1.359542
O	-0.296058	-2.970328	-1.829088
H	-0.327016	-2.004018	-1.969052
H	-0.941021	-3.114406	-1.113062
O	1.985678	1.057247	-1.382702
H	2.444272	1.156458	-2.223097
H	1.127641	0.605836	-1.596520
O	-1.337893	-0.362943	0.659539
H	-1.672884	-1.282388	0.682575
H	1.094139	-3.149193	-0.896958
H	-0.527290	-0.372496	1.228836
H	2.367371	-3.977398	-0.538245

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	H42	0.962370
O1	H40	0.992448
H2	O10	0.990430
H3	O12	0.978269
O4	H5	0.977658
O4	H8	0.975273
O6	H9	0.985203
O6	H7	0.990666
O10	H11	0.963144
O12	H13	0.978880
O14	H16	0.976074
O14	H15	0.980962
O17	H18	0.994425
O17	H19	0.964063
O20	H21	0.983888
O20	H22	0.981393
O23	H24	0.984150
O23	H25	0.968552
O26	H27	0.982522
O26	H28	0.962885
O29	H31	0.992334
O29	H30	0.962699
O32	H33	0.976885
O32	H34	0.974386
O35	H36	0.962505
O35	H37	0.992833
O38	H39	0.978841
O38	H41	0.990590

Solvation input


CPCM Dielectric	-0.08751977Eh
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	-1068.05834028	Eh
Nuclear Repulsion	1300.87565069	Eh
Electronic Energy	-2368.93399097	Eh
One Electron Energy	-4067.18605851	Eh
Two Electron Energy	1698.25206754	Eh
Potential Energy	-2129.30170055	Eh
Kinetic Energy	1061.24336027	Eh
Virial Ratio	2.00642169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24412	-0.21182	-1.45594
y	0.35280	-0.05824	0.29456
z	-0.44986	-0.20410	-0.65397
μ [Debye]			4.12539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05834028	Eh
Dispersion correction	-0.0190862	Eh
Final Single Point Energy	-1067.93785277	Eh
CPCM Dielectric	-0.08751977	Eh
Nuclear Repulsion	1300.87565069	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.858596	-3.230217	-0.242210
H	-1.087477	-3.289784	1.164285
H	2.620650	-1.639076	0.134160
O	-2.163905	2.209946	1.324054
H	-2.059437	1.267383	1.090268
O	-0.336353	-0.165364	-1.827784
H	-0.717995	-0.199540	-0.915874
H	-1.332703	2.409552	1.792235
H	-0.925960	0.449618	-2.322333
O	-1.831081	-3.084906	0.548037
H	-2.580258	-3.607863	0.849948
O	2.925992	-0.768682	0.454690
H	2.674222	-0.142822	-0.252929
O	1.186573	3.387002	-0.177061
H	1.505647	2.584023	-0.639328
H	0.278612	3.509678	-0.512236
O	-1.519500	3.445951	-0.962161
H	-1.825845	3.003083	-0.129016
H	-1.976635	4.292651	-0.987820
O	0.868042	-0.243856	2.190903
H	1.625861	-0.411567	1.587444
H	0.831372	0.728018	2.304465
O	0.371994	-3.437633	2.071370
H	0.979013	-3.444024	1.301199
H	0.452364	-2.540457	2.416033
O	-1.937703	1.691599	-3.010414
H	-1.830875	2.368608	-2.307443
H	-2.833838	1.363629	-2.884813
O	0.504006	2.481266	2.244944
H	0.862636	3.068345	2.917618
H	0.822246	2.836878	1.375798
O	-0.292183	-2.981189	-1.825479
H	-0.323384	-2.016798	-1.972802
H	-0.935754	-3.123493	-1.108129
O	1.981420	1.050522	-1.398545
H	2.438195	1.148862	-2.240048
H	1.120370	0.603664	-1.610379
O	-1.352522	-0.360113	0.652116
H	-1.692728	-1.276683	0.673642
H	1.109964	-3.159404	-0.887836
H	-0.538927	-0.374196	1.214854
H	2.385770	-3.982798	-0.528226

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	H42	0.962339
O1	H40	0.991109
H2	O10	0.987261
H3	O12	0.976503
O4	H5	0.976726
O4	H8	0.974645
O6	H9	0.985098
O6	H7	0.989140
O10	H11	0.962237
O12	H13	0.977657
O14	H16	0.975595
O14	H15	0.979936
O17	H18	0.992023
O17	H19	0.962565
O20	H21	0.983148
O20	H22	0.979173
O23	H24	0.980651
O23	H25	0.964457
O26	H27	0.981795
O26	H28	0.962496
O29	H31	0.991540
O29	H30	0.962168
O32	H33	0.976078
O32	H34	0.974179
O35	H36	0.962518
O35	H37	0.992957
O38	H39	0.977908
O38	H41	0.989348

Solvation input


CPCM Dielectric	-0.08715425Eh
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	-1068.05811329	Eh
Nuclear Repulsion	1299.65583605	Eh
Electronic Energy	-2367.71394934	Eh
One Electron Energy	-4064.74670078	Eh
Two Electron Energy	1697.03275144	Eh
Potential Energy	-2129.33796143	Eh
Kinetic Energy	1061.27984814	Eh
Virial Ratio	2.00638688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23327	-0.22003	-1.45329
y	0.36360	-0.03241	0.33119
z	-0.46794	-0.20881	-0.67675
μ [Debye]			4.16090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05811329	Eh
Dispersion correction	-0.01903775	Eh
Final Single Point Energy	-1067.93802441	Eh
CPCM Dielectric	-0.08715425	Eh
Nuclear Repulsion	1299.65583605	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.854039	-3.231544	-0.245923
H	-1.090484	-3.294185	1.160342
H	2.616842	-1.640684	0.139044
O	-2.161933	2.207173	1.324373
H	-2.055872	1.264538	1.091511
O	-0.332651	-0.163539	-1.822711
H	-0.713823	-0.199160	-0.910873
H	-1.330382	2.410398	1.790365
H	-0.923235	0.449201	-2.319135
O	-1.833476	-3.083778	0.545761
H	-2.586845	-3.599473	0.849822
O	2.925473	-0.771683	0.458840
H	2.674361	-0.142599	-0.245478
O	1.184594	3.394146	-0.183363
H	1.506565	2.590146	-0.641722
H	0.276269	3.514031	-0.518277
O	-1.524316	3.444053	-0.963825
H	-1.827869	2.999776	-0.130559
H	-1.984838	4.288773	-0.989870
O	0.869958	-0.240661	2.197059
H	1.627708	-0.412840	1.594704
H	0.835059	0.731732	2.304095
O	0.371589	-3.450485	2.066253
H	0.977719	-3.448057	1.295274
H	0.454579	-2.558893	2.425235
O	-1.936088	1.687453	-3.009948
H	-1.831600	2.365185	-2.307139
H	-2.831512	1.356630	-2.887907
O	0.507216	2.488410	2.239414
H	0.862258	3.077730	2.911920
H	0.823220	2.844745	1.369738
O	-0.296640	-2.975883	-1.829895
H	-0.323996	-2.010373	-1.972774
H	-0.940300	-3.120413	-1.113174
O	1.983902	1.053159	-1.394571
H	2.441541	1.148569	-2.235978
H	1.122518	0.606099	-1.605754
O	-1.347888	-0.362978	0.658788
H	-1.688660	-1.279481	0.677188
H	1.105654	-3.159100	-0.891733
H	-0.534737	-0.376132	1.222253
H	2.384588	-3.980245	-0.536049

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	H42	0.962397
O1	H40	0.991160
H2	O10	0.986924
H3	O12	0.976056
O4	H5	0.976747
O4	H8	0.974641
O6	H9	0.985229
O6	H7	0.988944
O10	H11	0.962268
O12	H13	0.977173
O14	H16	0.975497
O14	H15	0.979885
O17	H18	0.991897
O17	H19	0.962450
O20	H21	0.983190
O20	H22	0.978889
O23	H24	0.980718
O23	H25	0.964724
O26	H27	0.981926
O26	H28	0.962352
O29	H31	0.991549
O29	H30	0.962090
O32	H33	0.976408
O32	H34	0.974103
O35	H36	0.962550
O35	H37	0.993199
O38	H39	0.977978
O38	H41	0.989384

Solvation input


CPCM Dielectric	-0.08712763Eh
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	-1068.05803093	Eh
Nuclear Repulsion	1299.39726592	Eh
Electronic Energy	-2367.45529686	Eh
One Electron Energy	-4064.22538874	Eh
Two Electron Energy	1696.77009189	Eh
Potential Energy	-2129.32470836	Eh
Kinetic Energy	1061.26667743	Eh
Virial Ratio	2.00639929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23425	-0.21975	-1.45399
y	0.36477	-0.03727	0.32750
z	-0.46232	-0.21127	-0.67359
μ [Debye]			4.15728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05803093	Eh
Dispersion correction	-0.01902795	Eh
Final Single Point Energy	-1067.93806612	Eh
CPCM Dielectric	-0.08712763	Eh
Nuclear Repulsion	1299.39726592	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.853237	-3.235430	-0.248247
H	-1.095589	-3.299620	1.154010
H	2.621993	-1.643056	0.143987
O	-2.165846	2.206880	1.330040
H	-2.059856	1.264655	1.096667
O	-0.330308	-0.161266	-1.821168
H	-0.710238	-0.198443	-0.909903
H	-1.334189	2.411792	1.794393
H	-0.921424	0.449519	-2.319484
O	-1.839902	-3.083422	0.544208
H	-2.593895	-3.597616	0.848047
O	2.929374	-0.773559	0.461238
H	2.678964	-0.143044	-0.241163
O	1.186398	3.401145	-0.186498
H	1.510369	2.598029	-0.643757
H	0.277949	3.520895	-0.520211
O	-1.526468	3.441464	-0.965211
H	-1.830427	2.999414	-0.131956
H	-1.986227	4.286457	-0.995253
O	0.873266	-0.244310	2.199665
H	1.630504	-0.413969	1.596070
H	0.837902	0.727282	2.306995
O	0.374039	-3.449774	2.069057
H	0.977274	-3.449807	1.296640
H	0.457369	-2.559188	2.428216
O	-1.938940	1.682872	-3.010258
H	-1.833200	2.360963	-2.307985
H	-2.833913	1.350402	-2.891841
O	0.508833	2.493142	2.236704
H	0.861993	3.081956	2.910384
H	0.824165	2.849942	1.367294
O	-0.301366	-2.972344	-1.834457
H	-0.326649	-2.006899	-1.977546
H	-0.944524	-3.117793	-1.117894
O	1.986949	1.054051	-1.394155
H	2.444663	1.146507	-2.235852
H	1.124219	0.608354	-1.604175
O	-1.346726	-0.365559	0.665407
H	-1.690755	-1.280586	0.680913
H	1.106470	-3.160071	-0.894493
H	-0.533492	-0.379243	1.228380
H	2.386528	-3.980987	-0.541431

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	H42	0.962399
O1	H40	0.990441
H2	O10	0.986206
H3	O12	0.975272
O4	H5	0.976465
O4	H8	0.974303
O6	H9	0.985289
O6	H7	0.987994
O10	H11	0.961883
O12	H13	0.976535
O14	H16	0.975184
O14	H15	0.979305
O17	H18	0.991016
O17	H19	0.962442
O20	H21	0.983118
O20	H22	0.978142
O23	H24	0.980061
O23	H25	0.963889
O26	H27	0.981924
O26	H28	0.962048
O29	H31	0.991269
O29	H30	0.961909
O32	H33	0.976318
O32	H34	0.973792
O35	H36	0.962551
O35	H37	0.993508
O38	H39	0.977686
O38	H41	0.989179

Solvation input


CPCM Dielectric	-0.08698338Eh
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	-1068.05771077	Eh
Nuclear Repulsion	1298.42603283	Eh
Electronic Energy	-2366.48374360	Eh
One Electron Energy	-4062.30754739	Eh
Two Electron Energy	1695.82380379	Eh
Potential Energy	-2129.33316614	Eh
Kinetic Energy	1061.27545537	Eh
Virial Ratio	2.00639066

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.23114	-0.22188	-1.45302
y	0.36463	-0.03519	0.32944
z	-0.47744	-0.21711	-0.69454
μ [Debye]			4.17830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05771077	Eh
Dispersion correction	-0.01899075	Eh
Final Single Point Energy	-1067.93809804	Eh
CPCM Dielectric	-0.08698338	Eh
Nuclear Repulsion	1298.42603283	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.844304	-3.235470	-0.257733
H	-1.104149	-3.306778	1.150709
H	2.616752	-1.646609	0.148214
O	-2.161788	2.200461	1.330676
H	-2.052087	1.257601	1.101285
O	-0.321536	-0.157021	-1.808750
H	-0.700674	-0.196549	-0.897569
H	-1.328662	2.412734	1.789341
H	-0.915145	0.450454	-2.308413
O	-1.844520	-3.083040	0.540068
H	-2.606155	-3.585747	0.845254
O	2.927087	-0.780377	0.471359
H	2.683002	-0.144350	-0.228065
O	1.182014	3.417743	-0.201513
H	1.510348	2.611333	-0.649960
H	0.272245	3.528947	-0.534365
O	-1.537799	3.436320	-0.970543
H	-1.833370	2.993537	-0.134642
H	-2.004636	4.277660	-1.000326
O	0.878486	-0.236043	2.215188
H	1.633043	-0.415537	1.610725
H	0.847741	0.736928	2.309565
O	0.372851	-3.478766	2.060992
H	0.973092	-3.467107	1.285727
H	0.456390	-2.595012	2.435195
O	-1.935311	1.671415	-3.010074
H	-1.836124	2.353648	-2.310461
H	-2.829520	1.335218	-2.896780
O	0.515395	2.509774	2.225647
H	0.863659	3.103439	2.897703
H	0.824561	2.868718	1.354847
O	-0.309844	-2.960959	-1.845076
H	-0.330261	-1.993591	-1.979602
H	-0.953370	-3.110049	-1.130021
O	1.994737	1.060308	-1.383636
H	2.453749	1.149178	-2.225012
H	1.132270	0.613789	-1.593501
O	-1.336599	-0.371650	0.678880
H	-1.680086	-1.287211	0.690708
H	1.097881	-3.155931	-0.903572
H	-0.526905	-0.382247	1.247779
H	2.377517	-3.979541	-0.554583

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	H42	0.962329
O1	H40	0.990243
H2	O10	0.985439
H3	O12	0.975238
O4	H5	0.976545
O4	H8	0.974440
O6	H9	0.985424
O6	H7	0.987704
O10	H11	0.962258
O12	H13	0.976372
O14	H16	0.975108
O14	H15	0.979390
O17	H18	0.991035
O17	H19	0.962641
O20	H21	0.983336
O20	H22	0.978021
O23	H24	0.980541
O23	H25	0.963342
O26	H27	0.982211
O26	H28	0.962015
O29	H31	0.991321
O29	H30	0.961969
O32	H33	0.976890
O32	H34	0.973477
O35	H36	0.962551
O35	H37	0.993616
O38	H39	0.977944
O38	H41	0.989628

Solvation input


CPCM Dielectric	-0.08724041Eh
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	-1068.05743235	Eh
Nuclear Repulsion	1297.67618855	Eh
Electronic Energy	-2365.73362090	Eh
One Electron Energy	-4060.81575282	Eh
Two Electron Energy	1695.08213191	Eh
Potential Energy	-2129.32654213	Eh
Kinetic Energy	1061.26910977	Eh
Virial Ratio	2.00639642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24342	-0.22124	-1.46466
y	0.36751	-0.04469	0.32282
z	-0.47510	-0.22278	-0.69788
μ [Debye]			4.20472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05743235	Eh
Dispersion correction	-0.01896536	Eh
Final Single Point Energy	-1067.93811594	Eh
CPCM Dielectric	-0.08724041	Eh
Nuclear Repulsion	1297.67618855	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF3_orca
O	1.844304	-3.235470	-0.257733
H	-1.104149	-3.306778	1.150709
H	2.616752	-1.646609	0.148214
O	-2.161788	2.200461	1.330676
H	-2.052087	1.257601	1.101285
O	-0.321536	-0.157021	-1.808750
H	-0.700674	-0.196549	-0.897569
H	-1.328662	2.412734	1.789341
H	-0.915145	0.450454	-2.308413
O	-1.844520	-3.083040	0.540068
H	-2.606155	-3.585747	0.845254
O	2.927087	-0.780377	0.471359
H	2.683002	-0.144350	-0.228065
O	1.182014	3.417743	-0.201513
H	1.510348	2.611333	-0.649960
H	0.272245	3.528947	-0.534365
O	-1.537799	3.436320	-0.970543
H	-1.833370	2.993537	-0.134642
H	-2.004636	4.277660	-1.000326
O	0.878486	-0.236043	2.215188
H	1.633043	-0.415537	1.610725
H	0.847741	0.736928	2.309565
O	0.372851	-3.478766	2.060992
H	0.973092	-3.467107	1.285727
H	0.456390	-2.595012	2.435195
O	-1.935311	1.671415	-3.010074
H	-1.836124	2.353648	-2.310461
H	-2.829520	1.335218	-2.896780
O	0.515395	2.509774	2.225647
H	0.863659	3.103439	2.897703
H	0.824561	2.868718	1.354847
O	-0.309844	-2.960959	-1.845076
H	-0.330261	-1.993591	-1.979602
H	-0.953370	-3.110049	-1.130021
O	1.994737	1.060308	-1.383636
H	2.453749	1.149178	-2.225012
H	1.132270	0.613789	-1.593501
O	-1.336599	-0.371650	0.678880
H	-1.680086	-1.287211	0.690708
H	1.097881	-3.155931	-0.903572
H	-0.526905	-0.382247	1.247779
H	2.377517	-3.979541	-0.554583

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	H42	0.962329
O1	H40	0.990243
H2	O10	0.985439
H3	O12	0.975238
O4	H5	0.976545
O4	H8	0.974440
O6	H9	0.985424
O6	H7	0.987704
O10	H11	0.962258
O12	H13	0.976372
O14	H16	0.975108
O14	H15	0.979390
O17	H18	0.991035
O17	H19	0.962641
O20	H21	0.983336
O20	H22	0.978021
O23	H24	0.980541
O23	H25	0.963342
O26	H27	0.982211
O26	H28	0.962015
O29	H31	0.991321
O29	H30	0.961969
O32	H33	0.976890
O32	H34	0.973477
O35	H36	0.962551
O35	H37	0.993616
O38	H39	0.977944
O38	H41	0.989628

Solvation input


CPCM Dielectric	-0.08723828Eh
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	-1068.05738015	Eh
Nuclear Repulsion	1297.67618855	Eh
Electronic Energy	-2365.73356870	Eh
One Electron Energy	-4060.81288127	Eh
Two Electron Energy	1695.07931257	Eh
Potential Energy	-2129.32309052	Eh
Kinetic Energy	1061.26571037	Eh
Virial Ratio	2.00639959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24342	-0.22122	-1.46464
y	0.36751	-0.04498	0.32253
z	-0.47510	-0.22271	-0.69781
μ [Debye]			4.20446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05738015	Eh
Dispersion correction	-0.01896536	Eh
Final Single Point Energy	-1067.93806374	Eh
CPCM Dielectric	-0.08723828	Eh
Nuclear Repulsion	1297.67618855	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496937
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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