/15H2O/14H2O/water CONF178

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.190329	-1.125323	-4.109026
H	0.791357	-3.475558	-0.365690
H	1.046720	-1.444989	-1.089740
O	-1.496659	1.392354	-2.177891
H	-1.656578	0.470606	-1.891314
O	1.153332	1.392207	-3.003870
H	1.195280	0.519981	-3.451065
H	-0.573403	1.399972	-2.508423
H	1.504860	1.214855	-2.122652
O	0.837200	-4.119456	0.372407
H	1.778700	-4.226726	0.539546
O	0.661314	-2.194655	-1.591810
H	-0.298366	-1.981227	-1.574610
O	0.656255	1.991220	3.120882
H	0.931929	2.514334	2.340805
H	-0.276195	1.776884	2.921985
O	-0.045345	-2.485714	2.407049
H	0.281446	-3.085208	1.703370
H	0.616511	-1.774174	2.458601
O	1.769761	-0.317710	2.420059
H	2.684365	-0.337701	2.718187
H	1.387816	0.536921	2.753763
O	-1.417346	2.892793	-0.023462
H	-1.473677	2.338376	-0.851684
H	-1.993847	3.650988	-0.162674
O	1.359567	0.099057	-0.208161
H	1.600562	-0.068332	0.733265
H	0.444187	0.396166	-0.160968
O	-1.883279	1.378203	2.143681
H	-2.651866	1.708455	2.619624
H	-1.799598	1.950504	1.344091
O	-2.172949	-1.237766	1.266082
H	-2.096995	-0.312471	1.571152
H	-1.407407	-1.703020	1.676119
O	1.235209	3.243607	0.681788
H	0.302546	3.208677	0.385682
H	1.627677	2.458997	0.281249
O	-1.877720	-1.234455	-1.343372
H	-2.638051	-1.692495	-1.715428
H	0.349313	-1.175834	-4.573602
H	-2.007227	-1.241631	-0.353093
H	1.025776	-1.585523	-3.260891

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	0.978874
O1	H40	0.962128
H2	O10	0.980558
H3	O12	0.981128
O4	H5	0.978427
O4	H8	0.980669
O6	H7	0.981082
O6	H9	0.965179
O10	H11	0.962219
O12	H13	0.983277
O14	H15	0.978859
O14	H16	0.977222
O17	H18	0.980484
O17	H19	0.973139
O20	H21	0.962175
O20	H22	0.993798
O23	H24	0.998250
O23	H25	0.962597
O26	H28	0.963546
O26	H27	0.986094
O29	H31	0.986851
O29	H30	0.962452
O32	H33	0.977245
O32	H34	0.985214
O35	H37	0.964404
O35	H36	0.979162
O38	H41	0.998737
O38	H39	0.962460

Solvation input


CPCM Dielectric	-0.11287766Eh
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	-1068.04976508	Eh
Nuclear Repulsion	1291.44308526	Eh
Electronic Energy	-2359.49285034	Eh
One Electron Energy	-4046.24501853	Eh
Two Electron Energy	1686.75216819	Eh
Potential Energy	-2129.33531861	Eh
Kinetic Energy	1061.28555353	Eh
Virial Ratio	2.00637360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03504	-0.09933	-1.13438
y	0.57608	0.17644	0.75252
z	0.04735	-0.02707	0.02028
μ [Debye]			3.46049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04976508	Eh
Dispersion correction	-0.01896498	Eh
Final Single Point Energy	-1067.9372478	Eh
CPCM Dielectric	-0.11287766	Eh
Nuclear Repulsion	1291.44308526	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.189122	-1.126195	-4.109261
H	0.792190	-3.473733	-0.367223
H	1.047514	-1.442891	-1.089681
O	-1.498630	1.391488	-2.178635
H	-1.658678	0.469784	-1.892316
O	1.147090	1.393555	-3.007486
H	1.193778	0.518960	-3.450890
H	-0.575023	1.399001	-2.508302
H	1.515088	1.226471	-2.131600
O	0.837841	-4.117549	0.371146
H	1.779082	-4.223384	0.539657
O	0.661455	-2.192235	-1.591792
H	-0.298188	-1.978558	-1.573839
O	0.656045	1.992182	3.121263
H	0.932550	2.512821	2.339738
H	-0.276256	1.777333	2.922323
O	-0.045187	-2.486349	2.406991
H	0.282342	-3.085085	1.702965
H	0.615808	-1.774127	2.458764
O	1.768088	-0.317770	2.423677
H	2.682746	-0.340187	2.722369
H	1.387231	0.536651	2.758770
O	-1.415480	2.890876	-0.024050
H	-1.474469	2.336423	-0.851905
H	-1.991384	3.649588	-0.162479
O	1.360941	0.098784	-0.203887
H	1.593525	-0.071344	0.739014
H	0.446303	0.401075	-0.165494
O	-1.883846	1.378291	2.143975
H	-2.652437	1.709649	2.619341
H	-1.798801	1.950471	1.344552
O	-2.172220	-1.237757	1.265773
H	-2.095991	-0.312298	1.570629
H	-1.406781	-1.703295	1.675963
O	1.239150	3.239350	0.677565
H	0.305123	3.208879	0.386435
H	1.624508	2.450448	0.280039
O	-1.877969	-1.234230	-1.342970
H	-2.636912	-1.693936	-1.715579
H	0.346062	-1.175739	-4.570446
H	-2.007484	-1.243718	-0.352822
H	1.027624	-1.586524	-3.260326

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	0.979120
O1	H40	0.962235
H2	O10	0.980700
H3	O12	0.981159
O4	H5	0.978331
O4	H8	0.980707
O6	H7	0.981684
O6	H9	0.964633
O10	H11	0.962046
O12	H13	0.983308
O14	H15	0.978929
O14	H16	0.977201
O17	H18	0.980517
O17	H19	0.973065
O20	H21	0.962455
O20	H22	0.993667
O23	H24	0.998119
O23	H25	0.962534
O26	H28	0.964063
O26	H27	0.985952
O29	H31	0.986762
O29	H30	0.962550
O32	H33	0.977355
O32	H34	0.985332
O35	H37	0.963792
O35	H36	0.978822
O38	H41	0.998628
O38	H39	0.962373

Solvation input


CPCM Dielectric	-0.11276885Eh
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	-1068.04979153	Eh
Nuclear Repulsion	1291.51631613	Eh
Electronic Energy	-2359.56610766	Eh
One Electron Energy	-4046.39875611	Eh
Two Electron Energy	1686.83264845	Eh
Potential Energy	-2129.33705348	Eh
Kinetic Energy	1061.28726195	Eh
Virial Ratio	2.00637201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02691	-0.09675	-1.12366
y	0.58086	0.17528	0.75614
z	0.05247	-0.02892	0.02355
μ [Debye]			3.44310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04979153	Eh
Dispersion correction	-0.0189661	Eh
Final Single Point Energy	-1067.93730995	Eh
CPCM Dielectric	-0.11276885	Eh
Nuclear Repulsion	1291.51631613	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.186652	-1.126125	-4.106072
H	0.794099	-3.467952	-0.369548
H	1.049014	-1.437017	-1.086712
O	-1.500002	1.389148	-2.180804
H	-1.660490	0.467613	-1.894265
O	1.140456	1.400888	-3.019346
H	1.182181	0.522241	-3.456993
H	-0.575499	1.396493	-2.509561
H	1.521374	1.243434	-2.148277
O	0.840132	-4.112416	0.368516
H	1.781197	-4.215819	0.538576
O	0.663511	-2.185839	-1.590166
H	-0.296498	-1.973092	-1.572138
O	0.655250	1.993360	3.123415
H	0.934452	2.510574	2.340750
H	-0.277096	1.779830	2.923646
O	-0.045598	-2.488241	2.407146
H	0.283161	-3.084927	1.701828
H	0.614305	-1.775210	2.460650
O	1.763312	-0.319643	2.432330
H	2.677891	-0.346372	2.731793
H	1.384981	0.535470	2.768066
O	-1.412907	2.886494	-0.025027
H	-1.473349	2.333824	-0.853924
H	-1.987113	3.646534	-0.162560
O	1.362010	0.101088	-0.194185
H	1.584670	-0.070566	0.750982
H	0.447724	0.407129	-0.168877
O	-1.884490	1.378387	2.144764
H	-2.653399	1.711582	2.618545
H	-1.798116	1.948655	1.344264
O	-2.170258	-1.238002	1.265023
H	-2.094464	-0.312797	1.571198
H	-1.404953	-1.704196	1.675079
O	1.246011	3.225208	0.670562
H	0.313144	3.201015	0.377470
H	1.625850	2.432006	0.277261
O	-1.877127	-1.235667	-1.342586
H	-2.634753	-1.697680	-1.714845
H	0.343043	-1.176242	-4.566491
H	-2.008762	-1.241625	-0.352666
H	1.025721	-1.586456	-3.256680

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	0.979423
O1	H40	0.962379
H2	O10	0.980914
H3	O12	0.981230
O4	H5	0.978309
O4	H8	0.981245
O6	H7	0.982495
O6	H9	0.963666
O10	H11	0.961881
O12	H13	0.983465
O14	H15	0.978789
O14	H16	0.977124
O17	H18	0.980607
O17	H19	0.973010
O20	H21	0.962729
O20	H22	0.993515
O23	H24	0.998082
O23	H25	0.962439
O26	H28	0.964479
O26	H27	0.986095
O29	H31	0.986644
O29	H30	0.962657
O32	H33	0.977493
O32	H34	0.985482
O35	H37	0.963396
O35	H36	0.978125
O38	H41	0.998652
O38	H39	0.962304

Solvation input


CPCM Dielectric	-0.11281892Eh
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	-1068.04984024	Eh
Nuclear Repulsion	1291.79793135	Eh
Electronic Energy	-2359.84777159	Eh
One Electron Energy	-4046.96283165	Eh
Two Electron Energy	1687.11506007	Eh
Potential Energy	-2129.33824532	Eh
Kinetic Energy	1061.28840508	Eh
Virial Ratio	2.00637097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02845	-0.09370	-1.12216
y	0.59029	0.17228	0.76257
z	0.04947	-0.02994	0.01953
μ [Debye]			3.44892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04984024	Eh
Dispersion correction	-0.01897577	Eh
Final Single Point Energy	-1067.93736708	Eh
CPCM Dielectric	-0.11281892	Eh
Nuclear Repulsion	1291.79793135	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.158879	-1.123956	-4.081559
H	0.813705	-3.412662	-0.389895
H	1.063886	-1.382629	-1.059077
O	-1.516165	1.368082	-2.198215
H	-1.675130	0.446886	-1.910467
O	1.064410	1.461705	-3.137178
H	1.100087	0.543851	-3.509264
H	-0.586619	1.378917	-2.524798
H	1.587415	1.420663	-2.312096
O	0.863322	-4.065471	0.343011
H	1.803254	-4.145534	0.528381
O	0.682468	-2.125408	-1.575867
H	-0.281036	-1.921478	-1.554780
O	0.648696	2.010424	3.142994
H	0.952776	2.487938	2.344512
H	-0.283302	1.804180	2.936224
O	-0.052972	-2.507668	2.407596
H	0.289898	-3.081999	1.688709
H	0.596159	-1.786338	2.483184
O	1.713356	-0.337439	2.515532
H	2.628073	-0.401954	2.816766
H	1.360805	0.527367	2.852885
O	-1.387728	2.848892	-0.034028
H	-1.466464	2.306379	-0.868146
H	-1.947917	3.620111	-0.164168
O	1.374559	0.122459	-0.105597
H	1.504153	-0.071670	0.859334
H	0.465064	0.461078	-0.196020
O	-1.888432	1.380335	2.152261
H	-2.661564	1.728586	2.609968
H	-1.789537	1.933281	1.341553
O	-2.154620	-1.238317	1.259234
H	-2.080489	-0.315000	1.574035
H	-1.392605	-1.711340	1.670687
O	1.317066	3.094306	0.598992
H	0.386733	3.129136	0.308673
H	1.630679	2.246467	0.254608
O	-1.870157	-1.246914	-1.339123
H	-2.613265	-1.733573	-1.709580
H	0.306032	-1.183183	-4.525937
H	-2.012308	-1.237647	-0.349816
H	1.012342	-1.576564	-3.222013

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	0.982419
O1	H40	0.963498
H2	O10	0.982737
H3	O12	0.981974
O4	H5	0.978096
O4	H8	0.985307
O6	H7	0.991048
O6	H9	0.977742
O10	H11	0.961376
O12	H13	0.985075
O14	H15	0.978804
O14	H16	0.976684
O17	H18	0.981944
O17	H19	0.973346
O20	H21	0.965200
O20	H22	0.992970
O23	H24	0.998135
O23	H25	0.962043
O26	H28	0.974690
O26	H27	0.992760
O29	H31	0.986295
O29	H30	0.963591
O32	H33	0.978320
O32	H34	0.986768
O35	H37	0.967360
O35	H36	0.975201
O38	H41	0.999510
O38	H39	0.962437

Solvation input


CPCM Dielectric	-0.11381434Eh
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	-1068.04939118	Eh
Nuclear Repulsion	1293.84861260	Eh
Electronic Energy	-2361.89800377	Eh
One Electron Energy	-4051.11179005	Eh
Two Electron Energy	1689.21378628	Eh
Potential Energy	-2129.25746892	Eh
Kinetic Energy	1061.20807774	Eh
Virial Ratio	2.00644672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99429	-0.06461	-1.05890
y	0.65857	0.12455	0.78313
z	0.06439	-0.02932	0.03507
μ [Debye]			3.34880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04939118	Eh
Dispersion correction	-0.01905009	Eh
Final Single Point Energy	-1067.93632242	Eh
CPCM Dielectric	-0.11381434	Eh
Nuclear Repulsion	1293.8486126	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.171590	-1.122961	-4.094471
H	0.804430	-3.440062	-0.379089
H	1.056599	-1.409845	-1.073086
O	-1.507533	1.379022	-2.189686
H	-1.665787	0.457229	-1.902963
O	1.105090	1.430307	-3.075851
H	1.147442	0.534762	-3.484097
H	-0.581452	1.389696	-2.519409
H	1.543763	1.324532	-2.225210
O	0.852377	-4.089108	0.355949
H	1.792984	-4.180875	0.533527
O	0.672961	-2.155593	-1.583061
H	-0.288858	-1.947519	-1.562880
O	0.652554	2.002786	3.132588
H	0.943819	2.499240	2.341474
H	-0.279681	1.792510	2.929785
O	-0.050055	-2.498137	2.407262
H	0.286295	-3.083097	1.695016
H	0.604378	-1.780863	2.473011
O	1.737647	-0.328347	2.471907
H	2.651934	-0.373154	2.772532
H	1.371523	0.531355	2.808564
O	-1.400027	2.868123	-0.029834
H	-1.470370	2.319140	-0.860378
H	-1.967547	3.633513	-0.164012
O	1.366288	0.113576	-0.152347
H	1.548773	-0.071390	0.800367
H	0.453376	0.427925	-0.176560
O	-1.885752	1.379796	2.148452
H	-2.657078	1.719844	2.613955
H	-1.793223	1.941608	1.342886
O	-2.162973	-1.237532	1.262459
H	-2.087336	-0.313201	1.572167
H	-1.399806	-1.707414	1.673727
O	1.282432	3.161482	0.634474
H	0.349893	3.164693	0.345376
H	1.628701	2.339959	0.267316
O	-1.873625	-1.240842	-1.340811
H	-2.623616	-1.715754	-1.712274
H	0.323212	-1.180186	-4.546063
H	-2.008669	-1.242323	-0.350897
H	1.019702	-1.578212	-3.239008

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	0.980888
O1	H40	0.962785
H2	O10	0.981754
H3	O12	0.981526
O4	H5	0.978242
O4	H8	0.983086
O6	H7	0.985119
O6	H9	0.962919
O10	H11	0.961611
O12	H13	0.984275
O14	H15	0.978347
O14	H16	0.976938
O17	H18	0.981124
O17	H19	0.973184
O20	H21	0.963485
O20	H22	0.993213
O23	H24	0.998065
O23	H25	0.962239
O26	H28	0.965821
O26	H27	0.987511
O29	H31	0.986474
O29	H30	0.962948
O32	H33	0.977767
O32	H34	0.986080
O35	H37	0.964161
O35	H36	0.976328
O38	H41	0.999084
O38	H39	0.962296

Solvation input


CPCM Dielectric	-0.11318106Eh
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	-1068.05002141	Eh
Nuclear Repulsion	1293.01784852	Eh
Electronic Energy	-2361.06786993	Eh
One Electron Energy	-4049.38818966	Eh
Two Electron Energy	1688.32031973	Eh
Potential Energy	-2129.32858105	Eh
Kinetic Energy	1061.27855964	Eh
Virial Ratio	2.00638048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01427	-0.08076	-1.09503
y	0.60510	0.15124	0.75635
z	0.06636	-0.03262	0.03373
μ [Debye]			3.38382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05002141	Eh
Dispersion correction	-0.01902105	Eh
Final Single Point Energy	-1067.93739206	Eh
CPCM Dielectric	-0.11318106	Eh
Nuclear Repulsion	1293.01784852	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.174813	-1.121697	-4.097463
H	0.802826	-3.447010	-0.375669
H	1.055758	-1.416890	-1.077084
O	-1.507981	1.381335	-2.186154
H	-1.664155	0.459306	-1.898973
O	1.109401	1.419270	-3.057058
H	1.156891	0.529446	-3.473055
H	-0.584325	1.392884	-2.519798
H	1.541460	1.303236	-2.202688
O	0.851200	-4.095429	0.359394
H	1.792271	-4.189710	0.534315
O	0.671513	-2.163711	-1.584633
H	-0.289936	-1.954751	-1.564794
O	0.653705	2.001727	3.129647
H	0.942389	2.502945	2.340829
H	-0.278969	1.791974	2.927772
O	-0.051265	-2.496691	2.407043
H	0.284198	-3.083563	1.696264
H	0.604495	-1.780462	2.472104
O	1.741422	-0.327173	2.460236
H	2.655577	-0.365892	2.760101
H	1.372559	0.532560	2.794266
O	-1.403190	2.873638	-0.028640
H	-1.469694	2.323824	-0.859013
H	-1.972309	3.637820	-0.163939
O	1.367054	0.111570	-0.168326
H	1.563799	-0.070975	0.781088
H	0.452089	0.416495	-0.172670
O	-1.883874	1.379916	2.147250
H	-2.655297	1.717081	2.614208
H	-1.793571	1.943453	1.342396
O	-2.166192	-1.237331	1.263494
H	-2.090474	-0.313256	1.573286
H	-1.402674	-1.706766	1.673985
O	1.273441	3.179942	0.644769
H	0.340898	3.173376	0.353290
H	1.628921	2.363331	0.275930
O	-1.873166	-1.240919	-1.341178
H	-2.625213	-1.713050	-1.712095
H	0.329285	-1.180110	-4.553616
H	-2.008320	-1.238738	-0.351186
H	1.019249	-1.576221	-3.243001

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	0.980254
O1	H40	0.962499
H2	O10	0.981379
H3	O12	0.981321
O4	H5	0.978264
O4	H8	0.982136
O6	H7	0.983410
O6	H9	0.964410
O10	H11	0.961822
O12	H13	0.984095
O14	H15	0.978157
O14	H16	0.977052
O17	H18	0.980898
O17	H19	0.973262
O20	H21	0.962859
O20	H22	0.993366
O23	H24	0.998117
O23	H25	0.962381
O26	H28	0.964448
O26	H27	0.986620
O29	H31	0.986670
O29	H30	0.962717
O32	H33	0.977558
O32	H34	0.985815
O35	H37	0.963982
O35	H36	0.977057
O38	H41	0.999177
O38	H39	0.962321

Solvation input


CPCM Dielectric	-0.11296546Eh
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	-1068.05008669	Eh
Nuclear Repulsion	1292.81892467	Eh
Electronic Energy	-2360.86901136	Eh
One Electron Energy	-4048.99246321	Eh
Two Electron Energy	1688.12345185	Eh
Potential Energy	-2129.33484936	Eh
Kinetic Energy	1061.28476267	Eh
Virial Ratio	2.00637465

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00386	-0.08368	-1.08755
y	0.60050	0.15693	0.75743
z	0.06284	-0.03683	0.02601
μ [Debye]			3.36933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05008669	Eh
Dispersion correction	-0.01901126	Eh
Final Single Point Energy	-1067.93746577	Eh
CPCM Dielectric	-0.11296546	Eh
Nuclear Repulsion	1292.81892467	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.173748	-1.118929	-4.098303
H	0.804877	-3.447003	-0.375166
H	1.057292	-1.417319	-1.078813
O	-1.508468	1.382294	-2.185825
H	-1.664224	0.460064	-1.898985
O	1.109781	1.418127	-3.054119
H	1.157816	0.529497	-3.471267
H	-0.585116	1.394493	-2.519838
H	1.533276	1.298503	-2.197928
O	0.853547	-4.095843	0.359369
H	1.794787	-4.189323	0.534570
O	0.671471	-2.164095	-1.585198
H	-0.289882	-1.954633	-1.563609
O	0.654416	2.004077	3.128884
H	0.942622	2.504645	2.339533
H	-0.278261	1.793633	2.927348
O	-0.053816	-2.497695	2.406630
H	0.283032	-3.083780	1.695959
H	0.601558	-1.781127	2.473578
O	1.738274	-0.327681	2.459132
H	2.652387	-0.365328	2.758511
H	1.369963	0.533014	2.791448
O	-1.401851	2.874821	-0.029201
H	-1.471614	2.321842	-0.857352
H	-1.971316	3.638819	-0.164644
O	1.370256	0.111764	-0.173047
H	1.567487	-0.074152	0.775314
H	0.454488	0.413598	-0.172387
O	-1.882166	1.381175	2.147048
H	-2.654411	1.717116	2.613320
H	-1.791727	1.945179	1.342331
O	-2.168081	-1.235861	1.264297
H	-2.090418	-0.311549	1.572344
H	-1.405747	-1.706274	1.675837
O	1.275470	3.181186	0.644371
H	0.340774	3.175222	0.357812
H	1.626190	2.360340	0.278965
O	-1.872892	-1.239936	-1.340421
H	-2.623302	-1.714165	-1.712216
H	0.328489	-1.181275	-4.554331
H	-2.004735	-1.245473	-0.350037
H	1.020662	-1.573181	-3.243314

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	0.980197
O1	H40	0.962451
H2	O10	0.981277
H3	O12	0.981304
O4	H5	0.978287
O4	H8	0.981984
O6	H7	0.982844
O6	H9	0.962663
O10	H11	0.961960
O12	H13	0.984144
O14	H15	0.978114
O14	H16	0.977133
O17	H18	0.980824
O17	H19	0.973379
O20	H21	0.962625
O20	H22	0.993420
O23	H24	0.998242
O23	H25	0.962459
O26	H28	0.964228
O26	H27	0.986333
O29	H31	0.986838
O29	H30	0.962615
O32	H33	0.977383
O32	H34	0.985803
O35	H37	0.964528
O35	H36	0.977654
O38	H41	0.999136
O38	H39	0.962414

Solvation input


CPCM Dielectric	-0.11315733Eh
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	-1068.05017417	Eh
Nuclear Repulsion	1292.82912432	Eh
Electronic Energy	-2360.87929849	Eh
One Electron Energy	-4048.98720036	Eh
Two Electron Energy	1688.10790188	Eh
Potential Energy	-2129.34088197	Eh
Kinetic Energy	1061.29070780	Eh
Virial Ratio	2.00636910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.01084	-0.08486	-1.09570
y	0.57814	0.15543	0.73357
z	0.07470	-0.03888	0.03582
μ [Debye]			3.35283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05017417	Eh
Dispersion correction	-0.0190138	Eh
Final Single Point Energy	-1067.93749377	Eh
CPCM Dielectric	-0.11315733	Eh
Nuclear Repulsion	1292.82912432	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.170452	-1.116276	-4.098786
H	0.809224	-3.444774	-0.375472
H	1.060895	-1.415879	-1.079478
O	-1.512102	1.380850	-2.184990
H	-1.665501	0.458378	-1.897763
O	1.101245	1.419583	-3.060011
H	1.161205	0.529865	-3.473105
H	-0.589673	1.394927	-2.521353
H	1.529550	1.308498	-2.205492
O	0.858634	-4.093725	0.358893
H	1.799986	-4.184920	0.535086
O	0.673882	-2.162463	-1.585179
H	-0.287592	-1.953142	-1.561773
O	0.654442	2.007540	3.129874
H	0.944702	2.504802	2.339219
H	-0.278190	1.797414	2.927362
O	-0.057800	-2.500412	2.407028
H	0.280773	-3.085111	1.696139
H	0.596306	-1.782734	2.475426
O	1.730500	-0.329464	2.462131
H	2.644419	-0.368279	2.761596
H	1.364099	0.532204	2.793934
O	-1.399529	2.873916	-0.029939
H	-1.469918	2.322112	-0.858947
H	-1.967839	3.639030	-0.164201
O	1.373874	0.111449	-0.172659
H	1.568372	-0.075146	0.775458
H	0.458119	0.411730	-0.171560
O	-1.880312	1.382326	2.146755
H	-2.652990	1.718715	2.611871
H	-1.789046	1.945547	1.341420
O	-2.169616	-1.235105	1.265097
H	-2.090541	-0.311084	1.573450
H	-1.407555	-1.706775	1.675654
O	1.280406	3.173646	0.642674
H	0.345004	3.170676	0.357911
H	1.626553	2.350727	0.278211
O	-1.870235	-1.242580	-1.338992
H	-2.619387	-1.718742	-1.710819
H	0.324162	-1.180172	-4.552528
H	-2.004977	-1.242630	-0.348832
H	1.020592	-1.569762	-3.242689

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	0.980311
O1	H40	0.962378
H2	O10	0.981260
H3	O12	0.981275
O4	H5	0.978256
O4	H8	0.981944
O6	H7	0.982772
O6	H9	0.962283
O10	H11	0.962031
O12	H13	0.984274
O14	H15	0.978088
O14	H16	0.977224
O17	H18	0.980749
O17	H19	0.973445
O20	H21	0.962514
O20	H22	0.993385
O23	H24	0.998347
O23	H25	0.962498
O26	H28	0.963731
O26	H27	0.985684
O29	H31	0.986971
O29	H30	0.962560
O32	H33	0.977317
O32	H34	0.985782
O35	H37	0.964286
O35	H36	0.977791
O38	H41	0.999286
O38	H39	0.962400

Solvation input


CPCM Dielectric	-0.11314325Eh
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	-1068.05022640	Eh
Nuclear Repulsion	1292.94209527	Eh
Electronic Energy	-2360.99232167	Eh
One Electron Energy	-4049.20374518	Eh
Two Electron Energy	1688.21142350	Eh
Potential Energy	-2129.34501159	Eh
Kinetic Energy	1061.29478519	Eh
Virial Ratio	2.00636528

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99628	-0.08324	-1.07952
y	0.58840	0.15468	0.74307
z	0.07901	-0.04381	0.03520
μ [Debye]			3.33233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0502264	Eh
Dispersion correction	-0.01901635	Eh
Final Single Point Energy	-1067.93750795	Eh
CPCM Dielectric	-0.11314325	Eh
Nuclear Repulsion	1292.94209527	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF178_orca
O	1.170452	-1.116276	-4.098786
H	0.809224	-3.444774	-0.375472
H	1.060895	-1.415879	-1.079478
O	-1.512102	1.380850	-2.184990
H	-1.665501	0.458378	-1.897763
O	1.101245	1.419583	-3.060011
H	1.161205	0.529865	-3.473105
H	-0.589673	1.394927	-2.521353
H	1.529550	1.308498	-2.205492
O	0.858634	-4.093725	0.358893
H	1.799986	-4.184920	0.535086
O	0.673882	-2.162463	-1.585179
H	-0.287592	-1.953142	-1.561773
O	0.654442	2.007540	3.129874
H	0.944702	2.504802	2.339219
H	-0.278190	1.797414	2.927362
O	-0.057800	-2.500412	2.407028
H	0.280773	-3.085111	1.696139
H	0.596306	-1.782734	2.475426
O	1.730500	-0.329464	2.462131
H	2.644419	-0.368279	2.761596
H	1.364099	0.532204	2.793934
O	-1.399529	2.873916	-0.029939
H	-1.469918	2.322112	-0.858947
H	-1.967839	3.639030	-0.164201
O	1.373874	0.111449	-0.172659
H	1.568372	-0.075146	0.775458
H	0.458119	0.411730	-0.171560
O	-1.880312	1.382326	2.146755
H	-2.652990	1.718715	2.611871
H	-1.789046	1.945547	1.341420
O	-2.169616	-1.235105	1.265097
H	-2.090541	-0.311084	1.573450
H	-1.407555	-1.706775	1.675654
O	1.280406	3.173646	0.642674
H	0.345004	3.170676	0.357911
H	1.626553	2.350727	0.278211
O	-1.870235	-1.242580	-1.338992
H	-2.619387	-1.718742	-1.710819
H	0.324162	-1.180172	-4.552528
H	-2.004977	-1.242630	-0.348832
H	1.020592	-1.569762	-3.242689

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	0.980311
O1	H40	0.962378
H2	O10	0.981260
H3	O12	0.981275
O4	H5	0.978256
O4	H8	0.981944
O6	H7	0.982772
O6	H9	0.962283
O10	H11	0.962031
O12	H13	0.984274
O14	H15	0.978088
O14	H16	0.977224
O17	H18	0.980749
O17	H19	0.973445
O20	H21	0.962514
O20	H22	0.993385
O23	H24	0.998347
O23	H25	0.962498
O26	H28	0.963731
O26	H27	0.985684
O29	H31	0.986971
O29	H30	0.962560
O32	H33	0.977317
O32	H34	0.985782
O35	H37	0.964286
O35	H36	0.977791
O38	H41	0.999286
O38	H39	0.962400

Solvation input


CPCM Dielectric	-0.11314375Eh
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	-1068.05021884	Eh
Nuclear Repulsion	1292.94209527	Eh
Electronic Energy	-2360.99231412	Eh
One Electron Energy	-4049.20321375	Eh
Two Electron Energy	1688.21089963	Eh
Potential Energy	-2129.34455302	Eh
Kinetic Energy	1061.29433418	Eh
Virial Ratio	2.00636570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99628	-0.08313	-1.07940
y	0.58840	0.15476	0.74316
z	0.07901	-0.04393	0.03509
μ [Debye]			3.33221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05021884	Eh
Dispersion correction	-0.01901635	Eh
Final Single Point Energy	-1067.9375004	Eh
CPCM Dielectric	-0.11314375	Eh
Nuclear Repulsion	1292.94209527	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF178_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496905
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 )

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