/15H2O/14H2O/water CONF233

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF233_orca
O	2.943429	-0.366008	-0.546446
H	-0.818891	0.364800	-0.020573
H	0.317204	-2.631147	-1.126891
O	-4.233639	-1.447100	-0.841798
H	-3.516602	-1.722503	-0.223126
O	2.956552	2.416010	-0.309782
H	3.025204	1.457064	-0.482867
H	-4.298900	-2.165683	-1.476088
H	2.763931	2.466031	0.647849
O	-0.871012	0.280826	0.961657
H	-0.942010	1.192826	1.287577
O	-0.095929	-3.276444	-0.494323
H	-0.177442	-4.106222	-0.974452
O	2.144357	2.352952	2.387464
H	2.078389	1.389237	2.412271
H	1.238604	2.647016	2.170720
O	0.483660	3.024087	-1.145266
H	0.509751	3.815995	-1.692066
H	1.426082	2.821909	-0.912198
O	1.594839	-0.585019	1.728519
H	0.709774	-0.255447	1.454025
H	1.449994	-1.536552	1.923955
O	0.973462	-3.247246	2.027286
H	0.660423	-3.328609	1.100834
H	0.158805	-3.188080	2.539481
O	-0.400319	3.047316	1.466704
H	-0.859903	3.849599	1.734091
H	-0.159109	3.173096	0.525013
O	-3.364339	0.706820	-2.219127
H	-3.673157	1.468138	-1.715953
H	-3.688741	-0.076056	-1.713259
O	0.987639	-1.498531	-2.149069
H	1.755890	-1.160024	-1.647866
H	0.342767	-0.764127	-2.104330
O	-0.729158	0.606779	-1.718441
H	-1.684722	0.693499	-1.957023
H	-0.348369	1.506132	-1.680949
O	-2.262901	-2.141766	0.875061
H	-1.578070	-2.598088	0.350424
H	2.472403	-0.485460	0.321043
H	-1.875138	-1.265924	1.050582
H	3.790409	-0.811529	-0.444866

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	0.994320
O1	H42	0.962384
H2	O10	0.987190
H3	O12	0.993594
O4	H5	0.986278
O4	H8	0.960700
O6	H9	0.978091
O6	H7	0.976857
O10	H11	0.971086
O12	H13	0.962133
O14	H16	0.976647
O14	H15	0.966289
O17	H19	0.991643
O17	H18	0.962699
O20	H21	0.983517
O20	H22	0.982136
O23	H24	0.981288
O23	H25	0.964111
O26	H28	0.980196
O26	H27	0.962482
O29	H30	0.963409
O29	H31	0.986932
O32	H33	0.977753
O32	H34	0.978371
O35	H36	0.988708
O35	H37	0.977365
O38	H39	0.975944
O38	H41	0.973790

Solvation input


CPCM Dielectric	-0.09387063Eh
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	-1068.05014663	Eh
Nuclear Repulsion	1283.83300235	Eh
Electronic Energy	-2351.88314897	Eh
One Electron Energy	-4032.79445967	Eh
Two Electron Energy	1680.91131069	Eh
Potential Energy	-2129.32794734	Eh
Kinetic Energy	1061.27780072	Eh
Virial Ratio	2.00638131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97778	-0.14369	-1.12147
y	0.83614	0.17501	1.01115
z	-0.58225	-0.13694	-0.71919
μ [Debye]			4.25123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05014663	Eh
Dispersion correction	-0.01856441	Eh
Final Single Point Energy	-1067.93430143	Eh
CPCM Dielectric	-0.09387063	Eh
Nuclear Repulsion	1283.83300235	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF233_orca
O	2.942035	-0.364626	-0.547627
H	-0.819639	0.363008	-0.017273
H	0.314480	-2.631309	-1.125752
O	-4.232906	-1.446923	-0.846089
H	-3.517958	-1.720775	-0.224071
O	2.954579	2.417118	-0.311373
H	3.027530	1.457907	-0.481890
H	-4.291858	-2.165526	-1.482657
H	2.764745	2.465710	0.646874
O	-0.870528	0.279804	0.964878
H	-0.939500	1.193457	1.287455
O	-0.099364	-3.275838	-0.492616
H	-0.179795	-4.106481	-0.971301
O	2.146323	2.352151	2.384900
H	2.078268	1.388840	2.413431
H	1.240710	2.646295	2.168493
O	0.483981	3.022435	-1.144285
H	0.506905	3.815612	-1.688797
H	1.427151	2.823072	-0.911099
O	1.596278	-0.582827	1.728400
H	0.710651	-0.254150	1.454422
H	1.451119	-1.534568	1.921831
O	0.977697	-3.245291	2.024371
H	0.655940	-3.331806	1.102001
H	0.168417	-3.184547	2.542516
O	-0.400611	3.043488	1.465444
H	-0.862776	3.843609	1.733773
H	-0.156019	3.174458	0.525427
O	-3.361786	0.709149	-2.219060
H	-3.675365	1.466601	-1.715236
H	-3.689767	-0.076347	-1.719421
O	0.985968	-1.500034	-2.145593
H	1.754348	-1.160606	-1.644926
H	0.341610	-0.765605	-2.100897
O	-0.729776	0.606988	-1.715980
H	-1.684602	0.693836	-1.955625
H	-0.348702	1.506494	-1.680994
O	-2.267065	-2.139937	0.873510
H	-1.581452	-2.597549	0.350692
H	2.471393	-0.489226	0.319258
H	-1.876183	-1.265591	1.049945
H	3.790589	-0.807684	-0.446863

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	0.994243
O1	H42	0.962547
H2	O10	0.986982
H3	O12	0.993753
O4	H5	0.986434
O4	H8	0.961813
O6	H9	0.978077
O6	H7	0.976977
O10	H11	0.971378
O12	H13	0.962069
O14	H16	0.976467
O14	H15	0.966133
O17	H19	0.991812
O17	H18	0.962366
O20	H21	0.983579
O20	H22	0.981987
O23	H24	0.980703
O23	H25	0.962859
O26	H28	0.980107
O26	H27	0.962180
O29	H30	0.962239
O29	H31	0.987023
O32	H33	0.977899
O32	H34	0.978050
O35	H36	0.988264
O35	H37	0.977524
O38	H39	0.976121
O38	H41	0.973858

Solvation input


CPCM Dielectric	-0.09370554Eh
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	-1068.05026977	Eh
Nuclear Repulsion	1284.21866765	Eh
Electronic Energy	-2352.26893742	Eh
One Electron Energy	-4033.58300478	Eh
Two Electron Energy	1681.31406736	Eh
Potential Energy	-2129.33900852	Eh
Kinetic Energy	1061.28873875	Eh
Virial Ratio	2.00637106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97337	-0.13900	-1.11237
y	0.82887	0.17571	1.00459
z	-0.57303	-0.13424	-0.70727
μ [Debye]			4.21264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05026977	Eh
Dispersion correction	-0.01857209	Eh
Final Single Point Energy	-1067.9343178	Eh
CPCM Dielectric	-0.09370554	Eh
Nuclear Repulsion	1284.21866765	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF233_orca
O	2.942035	-0.364626	-0.547627
H	-0.819639	0.363008	-0.017273
H	0.314480	-2.631309	-1.125752
O	-4.232906	-1.446923	-0.846089
H	-3.517958	-1.720775	-0.224071
O	2.954579	2.417118	-0.311373
H	3.027530	1.457907	-0.481890
H	-4.291858	-2.165526	-1.482657
H	2.764745	2.465710	0.646874
O	-0.870528	0.279804	0.964878
H	-0.939500	1.193457	1.287455
O	-0.099364	-3.275838	-0.492616
H	-0.179795	-4.106481	-0.971301
O	2.146323	2.352151	2.384900
H	2.078268	1.388840	2.413431
H	1.240710	2.646295	2.168493
O	0.483981	3.022435	-1.144285
H	0.506905	3.815612	-1.688797
H	1.427151	2.823072	-0.911099
O	1.596278	-0.582827	1.728400
H	0.710651	-0.254150	1.454422
H	1.451119	-1.534568	1.921831
O	0.977697	-3.245291	2.024371
H	0.655940	-3.331806	1.102001
H	0.168417	-3.184547	2.542516
O	-0.400611	3.043488	1.465444
H	-0.862776	3.843609	1.733773
H	-0.156019	3.174458	0.525427
O	-3.361786	0.709149	-2.219060
H	-3.675365	1.466601	-1.715236
H	-3.689767	-0.076347	-1.719421
O	0.985968	-1.500034	-2.145593
H	1.754348	-1.160606	-1.644926
H	0.341610	-0.765605	-2.100897
O	-0.729776	0.606988	-1.715980
H	-1.684602	0.693836	-1.955625
H	-0.348702	1.506494	-1.680994
O	-2.267065	-2.139937	0.873510
H	-1.581452	-2.597549	0.350692
H	2.471393	-0.489226	0.319258
H	-1.876183	-1.265591	1.049945
H	3.790589	-0.807684	-0.446863

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	0.994243
O1	H42	0.962547
H2	O10	0.986982
H3	O12	0.993753
O4	H5	0.986434
O4	H8	0.961813
O6	H9	0.978077
O6	H7	0.976977
O10	H11	0.971378
O12	H13	0.962069
O14	H16	0.976467
O14	H15	0.966133
O17	H19	0.991812
O17	H18	0.962366
O20	H21	0.983579
O20	H22	0.981987
O23	H24	0.980703
O23	H25	0.962859
O26	H28	0.980107
O26	H27	0.962180
O29	H30	0.962239
O29	H31	0.987023
O32	H33	0.977899
O32	H34	0.978050
O35	H36	0.988264
O35	H37	0.977524
O38	H39	0.976121
O38	H41	0.973858

Solvation input


CPCM Dielectric	-0.09370574Eh
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	-1068.05025178	Eh
Nuclear Repulsion	1284.21866765	Eh
Electronic Energy	-2352.26891943	Eh
One Electron Energy	-4033.58212854	Eh
Two Electron Energy	1681.31320911	Eh
Potential Energy	-2129.33797223	Eh
Kinetic Energy	1061.28772044	Eh
Virial Ratio	2.00637201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97337	-0.13903	-1.11240
y	0.82887	0.17591	1.00478
z	-0.57303	-0.13404	-0.70707
μ [Debye]			4.21278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05025178	Eh
Dispersion correction	-0.01857209	Eh
Final Single Point Energy	-1067.93429981	Eh
CPCM Dielectric	-0.09370574	Eh
Nuclear Repulsion	1284.21866765	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF233_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496919
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 )

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