/7H2O/7H2O-solo/water CONF47

Title:	/7H2O/7H2O-solo/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496107
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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]

21
/7H2O/7H2O-solo/water CONF47_orca
O	-0.537793	0.119144	-1.892093
H	-0.508454	-0.030371	-2.841977
H	-0.107514	-0.663499	-1.480778
H	2.316500	0.496428	-0.083888
O	-1.256815	-1.084166	1.492184
H	-1.923317	-0.730728	0.869918
O	-2.878129	0.137932	-0.441901
H	-2.116619	0.159428	-1.056739
H	-0.581991	-1.471918	0.909914
H	-2.891327	1.019088	-0.055095
O	2.830411	-0.336801	0.044201
H	3.392059	-0.399382	-0.734762
O	0.667402	-1.849224	-0.456443
H	1.519487	-1.390538	-0.257134
H	0.899649	-2.691360	-0.858796
O	1.193125	1.796379	-0.314762
H	0.694129	1.705430	0.527292
H	0.622453	1.364583	-0.972093
O	-0.180890	1.373282	2.020271
H	-0.548022	0.472293	1.868420
H	0.501372	1.251318	2.685800

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	H3	0.983285
O1	H2	0.962027
H4	O11	0.987310
O5	H6	0.977936
O5	H9	0.971997
O7	H8	0.978972
O7	H10	0.962408
O11	H12	0.962366
O13	H14	0.988011
O13	H15	0.961779
O16	H17	0.983018
O16	H18	0.971699
O19	H20	0.984696
O19	H21	0.960877

Solvation input


CPCM Dielectric	-0.06451594Eh
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	-534.01009751	Eh
Nuclear Repulsion	393.50541651	Eh
Electronic Energy	-927.51551402	Eh
One Electron Energy	-1519.81675173	Eh
Two Electron Energy	592.30123771	Eh
Potential Energy	-1064.67823277	Eh
Kinetic Energy	530.66813525	Eh
Virial Ratio	2.00629765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32660	0.06684	1.39345
y	-1.01741	-0.19462	-1.21203
z	-1.98338	-0.25789	-2.24126
μ [Debye]			7.38171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01009751	Eh
Dispersion correction	-0.00757453	Eh
Final Single Point Energy	-533.95818069	Eh
CPCM Dielectric	-0.06451594	Eh
Nuclear Repulsion	393.50541651	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF47_orca
O	-0.537478	0.119324	-1.893074
H	-0.506640	-0.031247	-2.842881
H	-0.110420	-0.664983	-1.481346
H	2.316220	0.496894	-0.081472
O	-1.257716	-1.081969	1.492868
H	-1.922707	-0.732353	0.866997
O	-2.879281	0.137305	-0.443685
H	-2.115451	0.156373	-1.055590
H	-0.580946	-1.470984	0.912854
H	-2.893178	1.019449	-0.059539
O	2.830346	-0.336192	0.045239
H	3.390488	-0.397503	-0.734844
O	0.666759	-1.849766	-0.453056
H	1.520374	-1.389328	-0.262881
H	0.897097	-2.691579	-0.858057
O	1.193028	1.797398	-0.314753
H	0.694508	1.706244	0.527439
H	0.621176	1.365607	-0.971004
O	-0.178139	1.374030	2.023288
H	-0.549596	0.475451	1.869680
H	0.507272	1.245177	2.685344

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	H3	0.983380
O1	H2	0.962162
H4	O11	0.987124
O5	H6	0.977834
O5	H9	0.972505
O7	H8	0.978891
O7	H10	0.962257
O11	H12	0.962314
O13	H14	0.988346
O13	H15	0.962149
O16	H17	0.982913
O16	H18	0.971660
O19	H20	0.984388
O19	H21	0.961618

Solvation input


CPCM Dielectric	-0.06473070Eh
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	-534.00999871	Eh
Nuclear Repulsion	393.41490813	Eh
Electronic Energy	-927.42490684	Eh
One Electron Energy	-1519.62907329	Eh
Two Electron Energy	592.20416645	Eh
Potential Energy	-1064.67394491	Eh
Kinetic Energy	530.66394620	Eh
Virial Ratio	2.00630541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32608	0.06751	1.39359
y	-1.02634	-0.19391	-1.22024
z	-1.99680	-0.25892	-2.25571
μ [Debye]			7.41898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00999871	Eh
Dispersion correction	-0.00757238	Eh
Final Single Point Energy	-533.95810783	Eh
CPCM Dielectric	-0.0647307	Eh
Nuclear Repulsion	393.41490813	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF47_orca
O	-0.538670	0.119832	-1.895477
H	-0.506931	-0.031348	-2.845272
H	-0.108512	-0.663142	-1.484660
H	2.315723	0.497475	-0.082884
O	-1.257582	-1.082410	1.493797
H	-1.922764	-0.728707	0.870519
O	-2.879456	0.134758	-0.445533
H	-2.116324	0.155398	-1.058027
H	-0.583451	-1.470686	0.909672
H	-2.895315	1.017187	-0.062291
O	2.829238	-0.335475	0.045636
H	3.388330	-0.398459	-0.735032
O	0.665116	-1.849279	-0.453840
H	1.517328	-1.390194	-0.253231
H	0.899137	-2.691010	-0.857430
O	1.192752	1.799265	-0.315029
H	0.695198	1.707195	0.527475
H	0.620215	1.366569	-0.970092
O	-0.175320	1.372870	2.025212
H	-0.543514	0.473527	1.870431
H	0.510515	1.244030	2.687567

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	H3	0.983288
O1	H2	0.962275
H4	O11	0.986925
O5	H6	0.977777
O5	H9	0.972838
O7	H8	0.978747
O7	H10	0.962189
O11	H12	0.962285
O13	H14	0.988569
O13	H15	0.962373
O16	H17	0.982777
O16	H18	0.971665
O19	H20	0.984044
O19	H21	0.962124

Solvation input


CPCM Dielectric	-0.06474346Eh
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	-534.01005639	Eh
Nuclear Repulsion	393.33619419	Eh
Electronic Energy	-927.34625058	Eh
One Electron Energy	-1519.47053976	Eh
Two Electron Energy	592.12428917	Eh
Potential Energy	-1064.67390199	Eh
Kinetic Energy	530.66384560	Eh
Virial Ratio	2.00630571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32968	0.06879	1.39847
y	-1.02488	-0.19301	-1.21788
z	-1.99166	-0.25887	-2.25053
μ [Debye]			7.41223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01005639	Eh
Dispersion correction	-0.00756972	Eh
Final Single Point Energy	-533.95819915	Eh
CPCM Dielectric	-0.06474346	Eh
Nuclear Repulsion	393.33619419	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF47_orca
O	-0.538415	0.120260	-1.896200
H	-0.506597	-0.032023	-2.845825
H	-0.109740	-0.663006	-1.484703
H	2.315125	0.497562	-0.081670
O	-1.258056	-1.081535	1.494085
H	-1.922867	-0.730095	0.869121
O	-2.880064	0.133393	-0.447963
H	-2.117776	0.155194	-1.061470
H	-0.582327	-1.469259	0.911579
H	-2.895096	1.015045	-0.062809
O	2.828263	-0.335789	0.045677
H	3.388862	-0.396541	-0.734124
O	0.664152	-1.849267	-0.451754
H	1.517366	-1.389749	-0.257263
H	0.896095	-2.691444	-0.855319
O	1.193014	1.800274	-0.315064
H	0.694926	1.708041	0.527025
H	0.620929	1.367816	-0.970665
O	-0.171737	1.372370	2.026342
H	-0.543751	0.474168	1.873763
H	0.513408	1.242005	2.688736

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	H3	0.983157
O1	H2	0.962284
H4	O11	0.986915
O5	H6	0.977785
O5	H9	0.972755
O7	H8	0.978749
O7	H10	0.962226
O11	H12	0.962316
O13	H14	0.988412
O13	H15	0.962250
O16	H17	0.982707
O16	H18	0.971655
O19	H20	0.984094
O19	H21	0.961865

Solvation input


CPCM Dielectric	-0.06470844Eh
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	-534.01004243	Eh
Nuclear Repulsion	393.30387197	Eh
Electronic Energy	-927.31391441	Eh
One Electron Energy	-1519.40906633	Eh
Two Electron Energy	592.09515193	Eh
Potential Energy	-1064.67531126	Eh
Kinetic Energy	530.66526883	Eh
Virial Ratio	2.00630298

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32698	0.06886	1.39585
y	-1.02522	-0.19207	-1.21729
z	-1.99257	-0.25894	-2.25151
μ [Debye]			7.41031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01004243	Eh
Dispersion correction	-0.00756729	Eh
Final Single Point Energy	-533.95820356	Eh
CPCM Dielectric	-0.06470844	Eh
Nuclear Repulsion	393.30387197	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF47_orca
O	-0.538415	0.120260	-1.896200
H	-0.506597	-0.032023	-2.845825
H	-0.109740	-0.663006	-1.484703
H	2.315125	0.497562	-0.081670
O	-1.258056	-1.081535	1.494085
H	-1.922867	-0.730095	0.869121
O	-2.880064	0.133393	-0.447963
H	-2.117776	0.155194	-1.061470
H	-0.582327	-1.469259	0.911579
H	-2.895096	1.015045	-0.062809
O	2.828263	-0.335789	0.045677
H	3.388862	-0.396541	-0.734124
O	0.664152	-1.849267	-0.451754
H	1.517366	-1.389749	-0.257263
H	0.896095	-2.691444	-0.855319
O	1.193014	1.800274	-0.315064
H	0.694926	1.708041	0.527025
H	0.620929	1.367816	-0.970665
O	-0.171737	1.372370	2.026342
H	-0.543751	0.474168	1.873763
H	0.513408	1.242005	2.688736

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	H3	0.983157
O1	H2	0.962284
H4	O11	0.986915
O5	H6	0.977785
O5	H9	0.972755
O7	H8	0.978749
O7	H10	0.962226
O11	H12	0.962316
O13	H14	0.988412
O13	H15	0.962250
O16	H17	0.982707
O16	H18	0.971655
O19	H20	0.984094
O19	H21	0.961865

Solvation input


CPCM Dielectric	-0.06470044Eh
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	-534.01002885	Eh
Nuclear Repulsion	393.30387197	Eh
Electronic Energy	-927.31390083	Eh
One Electron Energy	-1519.40888444	Eh
Two Electron Energy	592.09498362	Eh
Potential Energy	-1064.67538708	Eh
Kinetic Energy	530.66535823	Eh
Virial Ratio	2.00630279

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32698	0.06913	1.39611
y	-1.02522	-0.19168	-1.21690
z	-1.99257	-0.25882	-2.25138
μ [Debye]			7.40998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01002885	Eh
Dispersion correction	-0.00756729	Eh
Final Single Point Energy	-533.95818998	Eh
CPCM Dielectric	-0.06470044	Eh
Nuclear Repulsion	393.30387197	Eh

Report data

This HTML file

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