/15H2O/14H2O/water CONF238

Title:	/15H2O/14H2O/water CONF238_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496921
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 )

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF238_orca
O	-1.930072	-0.555137	0.736696
H	1.522672	-2.684179	-3.176770
H	2.306598	1.031246	0.955539
O	-0.490317	1.409834	-0.349359
H	-1.038567	0.686075	0.045813
O	0.324433	-0.013797	3.628088
H	0.309010	-0.790095	3.034073
H	-0.518961	2.149468	0.291788
H	-0.566091	0.367176	3.536957
O	1.092276	-2.064035	-2.579402
H	1.506565	-1.189476	-2.772392
O	2.141067	0.748508	0.028511
H	1.190152	0.947167	-0.116336
O	0.091650	-2.068511	1.761763
H	0.853367	-2.096739	1.120719
H	-0.056851	-2.974553	2.049256
O	2.095888	-1.964210	0.056817
H	2.182637	-0.981896	0.065674
H	1.737097	-2.150686	-0.830296
O	-0.341232	3.289664	1.671068
H	0.600474	3.491588	1.617242
H	-0.394483	2.625744	2.366804
O	-2.366554	0.744137	3.139116
H	-2.465892	1.678374	2.933453
H	-2.347122	0.300395	2.268725
O	-1.464330	-1.177408	-3.373393
H	-0.626463	-1.606385	-3.117860
H	-1.255028	-0.226042	-3.327822
O	2.388466	1.440669	2.659261
H	3.151979	0.975666	3.009771
H	1.612105	0.949759	3.017186
O	-3.182055	-1.665534	-1.358204
H	-2.555673	-1.492727	-2.103091
H	-3.156162	-2.619449	-1.234422
O	-0.505186	1.430934	-3.013209
H	-0.575627	1.525577	-2.034203
H	-0.811237	2.262284	-3.388202
O	2.107924	0.436539	-2.979608
H	2.368617	0.646716	-2.072666
H	-1.250960	-1.192847	1.044760
H	1.247733	0.886067	-3.089267
H	-2.426247	-0.991759	0.001222

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	H40	0.981209
O1	H42	0.988813
H2	O10	0.962636
H3	O12	0.983220
O4	H8	0.979259
O4	H5	0.990235
O6	H7	0.977615
O6	H9	0.972871
O10	H11	0.986780
O12	H13	0.982184
O14	H16	0.962090
O14	H15	0.995965
O17	H18	0.986177
O17	H19	0.974922
O20	H22	0.963158
O20	H21	0.964614
O23	H24	0.961751
O23	H25	0.977172
O26	H28	0.975183
O26	H27	0.975366
O29	H30	0.960228
O29	H31	0.985819
O32	H34	0.962261
O32	H33	0.988470
O35	H36	0.986089
O35	H37	0.961993
O38	H41	0.976744
O38	H39	0.966788

Solvation input


CPCM Dielectric	-0.09749161Eh
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	-1068.04467805	Eh
Nuclear Repulsion	1286.99393031	Eh
Electronic Energy	-2355.03860836	Eh
One Electron Energy	-4038.70404241	Eh
Two Electron Energy	1683.66543405	Eh
Potential Energy	-2129.34251154	Eh
Kinetic Energy	1061.29783349	Eh
Virial Ratio	2.00635716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.51584	-0.20363	0.31221
y	-0.38025	0.23692	-0.14333
z	0.03276	-0.12332	-0.09056
μ [Debye]			0.90303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04467805	Eh
Dispersion correction	-0.0185806	Eh
Final Single Point Energy	-1067.93255473	Eh
CPCM Dielectric	-0.09749161	Eh
Nuclear Repulsion	1286.99393031	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF238_orca
O	-1.928553	-0.556383	0.737360
H	1.521187	-2.683430	-3.176656
H	2.305258	1.032243	0.959315
O	-0.490704	1.409122	-0.350214
H	-1.037639	0.684634	0.045089
O	0.321063	-0.019175	3.633790
H	0.311417	-0.783763	3.025532
H	-0.520574	2.149075	0.290518
H	-0.566911	0.369778	3.529373
O	1.091566	-2.063244	-2.578703
H	1.504610	-1.188679	-2.773887
O	2.141846	0.749135	0.032007
H	1.191815	0.947765	-0.116392
O	0.091210	-2.071894	1.763805
H	0.847221	-2.097894	1.116102
H	-0.057603	-2.979367	2.046176
O	2.095762	-1.962918	0.058702
H	2.182901	-0.980712	0.066873
H	1.739260	-2.149377	-0.829430
O	-0.332790	3.291525	1.665309
H	0.609976	3.483833	1.619230
H	-0.398994	2.637509	2.369859
O	-2.370185	0.742550	3.138683
H	-2.465972	1.677266	2.934222
H	-2.347375	0.300937	2.267416
O	-1.466291	-1.178143	-3.373251
H	-0.627828	-1.606455	-3.118310
H	-1.255977	-0.227045	-3.328056
O	2.385153	1.441195	2.662432
H	3.154827	0.981264	3.010542
H	1.613568	0.946048	3.025787
O	-3.182157	-1.667342	-1.356618
H	-2.557439	-1.491074	-2.101899
H	-3.150107	-2.620794	-1.232011
O	-0.506128	1.430658	-3.013971
H	-0.577018	1.526395	-2.035203
H	-0.810814	2.262140	-3.389617
O	2.107198	0.437089	-2.981419
H	2.368348	0.648145	-2.075054
H	-1.248753	-1.194271	1.043724
H	1.245953	0.885062	-3.089064
H	-2.424659	-0.993195	0.001801

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	H40	0.981269
O1	H42	0.988925
H2	O10	0.962680
H3	O12	0.983236
O4	H8	0.979265
O4	H5	0.990094
O6	H7	0.977070
O6	H9	0.975031
O10	H11	0.986695
O12	H13	0.981853
O14	H16	0.961970
O14	H15	0.995865
O17	H18	0.986098
O17	H19	0.975007
O20	H22	0.963593
O20	H21	0.963283
O23	H24	0.961599
O23	H25	0.977061
O26	H28	0.975122
O26	H27	0.975431
O29	H30	0.961829
O29	H31	0.986175
O32	H34	0.962094
O32	H33	0.988325
O35	H36	0.985991
O35	H37	0.961928
O38	H41	0.976734
O38	H39	0.966562

Solvation input


CPCM Dielectric	-0.09795418Eh
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	-1068.04470509	Eh
Nuclear Repulsion	1286.74679558	Eh
Electronic Energy	-2354.79150067	Eh
One Electron Energy	-4038.19003501	Eh
Two Electron Energy	1683.39853434	Eh
Potential Energy	-2129.34180607	Eh
Kinetic Energy	1061.29710099	Eh
Virial Ratio	2.00635788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52830	-0.20189	0.32641
y	-0.35651	0.23858	-0.11793
z	0.00845	-0.12461	-0.11616
μ [Debye]			0.93026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04470509	Eh
Dispersion correction	-0.01857646	Eh
Final Single Point Energy	-1067.93267471	Eh
CPCM Dielectric	-0.09795418	Eh
Nuclear Repulsion	1286.74679558	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF238_orca
O	-1.925971	-0.557491	0.736944
H	1.518687	-2.681920	-3.177400
H	2.304580	1.031938	0.965720
O	-0.491001	1.409163	-0.352176
H	-1.036461	0.684990	0.045249
O	0.318580	-0.022422	3.633524
H	0.302638	-0.787663	3.027590
H	-0.517229	2.149481	0.288455
H	-0.570718	0.367839	3.530897
O	1.088942	-2.061688	-2.579541
H	1.503807	-1.187933	-2.773768
O	2.143510	0.750722	0.037344
H	1.194125	0.947691	-0.114121
O	0.090160	-2.077043	1.762022
H	0.852086	-2.098061	1.121685
H	-0.059130	-2.986239	2.038557
O	2.095679	-1.960943	0.058257
H	2.182056	-0.978659	0.069044
H	1.736704	-2.144775	-0.829339
O	-0.319925	3.296886	1.657467
H	0.626262	3.470913	1.621313
H	-0.407134	2.655798	2.372455
O	-2.371178	0.742230	3.136174
H	-2.466153	1.676684	2.930726
H	-2.348753	0.299898	2.265296
O	-1.470258	-1.178676	-3.374539
H	-0.631330	-1.606050	-3.119315
H	-1.258977	-0.227880	-3.328925
O	2.383370	1.444473	2.667452
H	3.156995	0.988455	3.014942
H	1.614596	0.943607	3.029120
O	-3.181533	-1.671244	-1.354572
H	-2.557718	-1.492384	-2.099705
H	-3.140897	-2.623853	-1.226460
O	-0.507766	1.430242	-3.015799
H	-0.580009	1.526928	-2.037299
H	-0.809907	2.262235	-3.392296
O	2.104730	0.438279	-2.985496
H	2.368087	0.650807	-2.080364
H	-1.247684	-1.197281	1.042937
H	1.242612	0.885489	-3.089882
H	-2.422804	-0.994284	0.001742

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	H40	0.981344
O1	H42	0.989016
H2	O10	0.962707
H3	O12	0.983315
O4	H8	0.979371
O4	H5	0.989899
O6	H7	0.976219
O6	H9	0.976569
O10	H11	0.986552
O12	H13	0.981361
O14	H16	0.961975
O14	H15	0.995492
O17	H18	0.986133
O17	H19	0.974928
O20	H22	0.964265
O20	H21	0.962737
O23	H24	0.961475
O23	H25	0.977031
O26	H28	0.975056
O26	H27	0.975494
O29	H30	0.962911
O29	H31	0.986247
O32	H34	0.962044
O32	H33	0.988109
O35	H36	0.985916
O35	H37	0.961900
O38	H41	0.976801
O38	H39	0.966328

Solvation input


CPCM Dielectric	-0.09798920Eh
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	-1068.04462099	Eh
Nuclear Repulsion	1286.45548334	Eh
Electronic Energy	-2354.50010433	Eh
One Electron Energy	-4037.61502195	Eh
Two Electron Energy	1683.11491762	Eh
Potential Energy	-2129.34053644	Eh
Kinetic Energy	1061.29591545	Eh
Virial Ratio	2.00635893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52743	-0.20055	0.32687
y	-0.35725	0.24048	-0.11677
z	0.03557	-0.12643	-0.09087
μ [Debye]			0.91200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04462099	Eh
Dispersion correction	-0.01856501	Eh
Final Single Point Energy	-1067.93270424	Eh
CPCM Dielectric	-0.0979892	Eh
Nuclear Repulsion	1286.45548334	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF238_orca
O	-1.923917	-0.557928	0.736772
H	1.516116	-2.680875	-3.176889
H	2.303893	1.032967	0.970614
O	-0.490487	1.410091	-0.352978
H	-1.035168	0.685975	0.045524
O	0.316198	-0.024215	3.634507
H	0.300170	-0.790998	3.030527
H	-0.513570	2.150342	0.287945
H	-0.573544	0.364545	3.530995
O	1.087144	-2.060330	-2.578772
H	1.500374	-1.186473	-2.775786
O	2.145455	0.751519	0.041833
H	1.196685	0.947823	-0.112859
O	0.089498	-2.080988	1.761871
H	0.847484	-2.100501	1.116968
H	-0.060784	-2.991509	2.033618
O	2.096141	-1.959263	0.059359
H	2.183080	-0.976977	0.070786
H	1.738479	-2.142514	-0.828867
O	-0.311230	3.303341	1.652792
H	0.638234	3.462580	1.622025
H	-0.412973	2.668473	2.371142
O	-2.370860	0.742317	3.134300
H	-2.465867	1.676637	2.928073
H	-2.348274	0.299194	2.263742
O	-1.473168	-1.179220	-3.375381
H	-0.633799	-1.605762	-3.120109
H	-1.262003	-0.228372	-3.330210
O	2.381688	1.446110	2.672118
H	3.156067	0.992759	3.020563
H	1.613710	0.943253	3.032222
O	-3.180194	-1.675536	-1.352230
H	-2.558595	-1.494632	-2.098685
H	-3.133229	-2.627642	-1.222058
O	-0.509169	1.429645	-3.016947
H	-0.580762	1.527454	-2.038494
H	-0.809211	2.262107	-3.394181
O	2.102444	0.439341	-2.988900
H	2.367932	0.652994	-2.084759
H	-1.246671	-1.198748	1.043173
H	1.239789	0.886270	-3.091522
H	-2.421407	-0.994922	0.002128

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	H40	0.981424
O1	H42	0.989021
H2	O10	0.962724
H3	O12	0.983336
O4	H8	0.979432
O4	H5	0.989861
O6	H7	0.976220
O6	H9	0.976468
O10	H11	0.986509
O12	H13	0.981137
O14	H16	0.962019
O14	H15	0.995401
O17	H18	0.986192
O17	H19	0.974909
O20	H22	0.964072
O20	H21	0.963216
O23	H24	0.961514
O23	H25	0.977108
O26	H28	0.975061
O26	H27	0.975521
O29	H30	0.962603
O29	H31	0.986068
O32	H34	0.962110
O32	H33	0.988082
O35	H36	0.985932
O35	H37	0.961937
O38	H41	0.976960
O38	H39	0.966231

Solvation input


CPCM Dielectric	-0.09806844Eh
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	-1068.04454063	Eh
Nuclear Repulsion	1286.17128750	Eh
Electronic Energy	-2354.21582813	Eh
One Electron Energy	-4037.04359586	Eh
Two Electron Energy	1682.82776773	Eh
Potential Energy	-2129.33750997	Eh
Kinetic Energy	1061.29296935	Eh
Virial Ratio	2.00636165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52195	-0.19944	0.32251
y	-0.36318	0.24238	-0.12080
z	0.03241	-0.12922	-0.09681
μ [Debye]			0.90929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04454063	Eh
Dispersion correction	-0.01855466	Eh
Final Single Point Energy	-1067.93272148	Eh
CPCM Dielectric	-0.09806844	Eh
Nuclear Repulsion	1286.1712875	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF238_orca
O	-1.923917	-0.557928	0.736772
H	1.516116	-2.680875	-3.176889
H	2.303893	1.032967	0.970614
O	-0.490487	1.410091	-0.352978
H	-1.035168	0.685975	0.045524
O	0.316198	-0.024215	3.634507
H	0.300170	-0.790998	3.030527
H	-0.513570	2.150342	0.287945
H	-0.573544	0.364545	3.530995
O	1.087144	-2.060330	-2.578772
H	1.500374	-1.186473	-2.775786
O	2.145455	0.751519	0.041833
H	1.196685	0.947823	-0.112859
O	0.089498	-2.080988	1.761871
H	0.847484	-2.100501	1.116968
H	-0.060784	-2.991509	2.033618
O	2.096141	-1.959263	0.059359
H	2.183080	-0.976977	0.070786
H	1.738479	-2.142514	-0.828867
O	-0.311230	3.303341	1.652792
H	0.638234	3.462580	1.622025
H	-0.412973	2.668473	2.371142
O	-2.370860	0.742317	3.134300
H	-2.465867	1.676637	2.928073
H	-2.348274	0.299194	2.263742
O	-1.473168	-1.179220	-3.375381
H	-0.633799	-1.605762	-3.120109
H	-1.262003	-0.228372	-3.330210
O	2.381688	1.446110	2.672118
H	3.156067	0.992759	3.020563
H	1.613710	0.943253	3.032222
O	-3.180194	-1.675536	-1.352230
H	-2.558595	-1.494632	-2.098685
H	-3.133229	-2.627642	-1.222058
O	-0.509169	1.429645	-3.016947
H	-0.580762	1.527454	-2.038494
H	-0.809211	2.262107	-3.394181
O	2.102444	0.439341	-2.988900
H	2.367932	0.652994	-2.084759
H	-1.246671	-1.198748	1.043173
H	1.239789	0.886270	-3.091522
H	-2.421407	-0.994922	0.002128

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	H40	0.981424
O1	H42	0.989021
H2	O10	0.962724
H3	O12	0.983336
O4	H8	0.979432
O4	H5	0.989861
O6	H7	0.976220
O6	H9	0.976468
O10	H11	0.986509
O12	H13	0.981137
O14	H16	0.962019
O14	H15	0.995401
O17	H18	0.986192
O17	H19	0.974909
O20	H22	0.964072
O20	H21	0.963216
O23	H24	0.961514
O23	H25	0.977108
O26	H28	0.975061
O26	H27	0.975521
O29	H30	0.962603
O29	H31	0.986068
O32	H34	0.962110
O32	H33	0.988082
O35	H36	0.985932
O35	H37	0.961937
O38	H41	0.976960
O38	H39	0.966231

Solvation input


CPCM Dielectric	-0.09806881Eh
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	-1068.04455760	Eh
Nuclear Repulsion	1286.17128750	Eh
Electronic Energy	-2354.21584511	Eh
One Electron Energy	-4037.04442229	Eh
Two Electron Energy	1682.82857719	Eh
Potential Energy	-2129.33850901	Eh
Kinetic Energy	1061.29395141	Eh
Virial Ratio	2.00636073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52195	-0.19954	0.32240
y	-0.36318	0.24236	-0.12082
z	0.03241	-0.12925	-0.09684
μ [Debye]			0.90909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.0445576	Eh
Dispersion correction	-0.01855466	Eh
Final Single Point Energy	-1067.93273846	Eh
CPCM Dielectric	-0.09806881	Eh
Nuclear Repulsion	1286.1712875	Eh

Report data

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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