/7H2O/7H2O-solo/water CONF29

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF29_orca
O	-0.098010	2.117780	-1.602811
H	-0.784242	1.931106	-0.930203
H	0.686064	2.324389	-1.084320
H	2.573913	-0.211691	-0.086780
O	0.199499	1.014866	2.097788
H	0.315099	0.043687	2.014115
O	-1.681028	-1.469331	-0.304602
H	-1.914681	-0.551396	-0.084327
H	0.898117	1.379602	1.543873
H	-1.019330	-1.698855	0.368665
O	2.284651	-1.081022	-0.382357
H	1.610191	-0.891938	-1.080173
O	0.303402	-0.584441	-2.141892
H	-0.416387	-0.957280	-1.596985
H	0.196367	0.382821	-2.033256
O	0.495597	-1.642895	1.539210
H	1.215054	-1.524904	0.871489
H	0.823716	-2.281298	2.179986
O	-1.844185	1.294508	0.358790
H	-1.157772	1.236564	1.066090
H	-2.557544	1.827237	0.723861

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	H2	0.978858
O1	H3	0.962441
H4	O11	0.962691
O5	H9	0.963287
O5	H6	0.981607
O7	H10	0.971501
O7	H8	0.972481
O11	H12	0.988735
O13	H15	0.979211
O13	H14	0.976744
O16	H17	0.988631
O16	H18	0.962192
O19	H20	0.987316
O19	H21	0.962267

Solvation input


CPCM Dielectric	-0.07623971Eh
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	-534.01068686	Eh
Nuclear Repulsion	395.33764250	Eh
Electronic Energy	-929.34832936	Eh
One Electron Energy	-1522.76566915	Eh
Two Electron Energy	593.41733979	Eh
Potential Energy	-1064.67287801	Eh
Kinetic Energy	530.66219115	Eh
Virial Ratio	2.00631003

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95614	0.02393	0.98007
y	1.42260	0.14230	1.56490
z	2.28382	0.32430	2.60811
μ [Debye]			8.12251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01068686	Eh
Dispersion correction	-0.00777979	Eh
Final Single Point Energy	-533.95892711	Eh
CPCM Dielectric	-0.07623971	Eh
Nuclear Repulsion	395.3376425	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF29_orca
O	-0.097640	2.118111	-1.602686
H	-0.783435	1.932191	-0.929421
H	0.688076	2.320745	-1.085096
H	2.569860	-0.206290	-0.090932
O	0.196514	1.013320	2.098741
H	0.320940	0.043627	2.011861
O	-1.681117	-1.469703	-0.304204
H	-1.915330	-0.551783	-0.084438
H	0.898356	1.386241	1.554096
H	-1.019321	-1.698385	0.369226
O	2.285718	-1.079195	-0.380890
H	1.609924	-0.898880	-1.079997
O	0.303475	-0.584526	-2.141632
H	-0.415840	-0.957736	-1.596363
H	0.195041	0.382722	-2.034165
O	0.495711	-1.643004	1.539670
H	1.213021	-1.525416	0.869515
H	0.824571	-2.283618	2.177945
O	-1.844449	1.293857	0.357975
H	-1.158654	1.236152	1.065826
H	-2.556933	1.829078	0.721140

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	H2	0.978860
O1	H3	0.962450
H4	O11	0.962692
O5	H9	0.963478
O5	H6	0.981496
O7	H10	0.971482
O7	H8	0.972486
O11	H12	0.988919
O13	H15	0.979222
O13	H14	0.976738
O16	H17	0.988670
O16	H18	0.962253
O19	H20	0.987268
O19	H21	0.962281

Solvation input


CPCM Dielectric	-0.07611256Eh
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	-534.01069318	Eh
Nuclear Repulsion	395.32302950	Eh
Electronic Energy	-929.33372268	Eh
One Electron Energy	-1522.74191664	Eh
Two Electron Energy	593.40819396	Eh
Potential Energy	-1064.67224399	Eh
Kinetic Energy	530.66155081	Eh
Virial Ratio	2.00631126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96042	0.02470	0.98513
y	1.42411	0.14181	1.56592
z	2.27671	0.32509	2.60181
μ [Debye]			8.11465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01069318	Eh
Dispersion correction	-0.00777797	Eh
Final Single Point Energy	-533.95893854	Eh
CPCM Dielectric	-0.07611256	Eh
Nuclear Repulsion	395.3230295	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF29_orca
O	-0.097640	2.118111	-1.602686
H	-0.783435	1.932191	-0.929421
H	0.688076	2.320745	-1.085096
H	2.569860	-0.206290	-0.090932
O	0.196514	1.013320	2.098741
H	0.320940	0.043627	2.011861
O	-1.681117	-1.469703	-0.304204
H	-1.915330	-0.551783	-0.084438
H	0.898356	1.386241	1.554096
H	-1.019321	-1.698385	0.369226
O	2.285718	-1.079195	-0.380890
H	1.609924	-0.898880	-1.079997
O	0.303475	-0.584526	-2.141632
H	-0.415840	-0.957736	-1.596363
H	0.195041	0.382722	-2.034165
O	0.495711	-1.643004	1.539670
H	1.213021	-1.525416	0.869515
H	0.824571	-2.283618	2.177945
O	-1.844449	1.293857	0.357975
H	-1.158654	1.236152	1.065826
H	-2.556933	1.829078	0.721140

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	H2	0.978860
O1	H3	0.962450
H4	O11	0.962692
O5	H9	0.963478
O5	H6	0.981496
O7	H10	0.971482
O7	H8	0.972486
O11	H12	0.988919
O13	H15	0.979222
O13	H14	0.976738
O16	H17	0.988670
O16	H18	0.962253
O19	H20	0.987268
O19	H21	0.962281

Solvation input


CPCM Dielectric	-0.07611272Eh
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	-534.01069376	Eh
Nuclear Repulsion	395.32302950	Eh
Electronic Energy	-929.33372326	Eh
One Electron Energy	-1522.74189606	Eh
Two Electron Energy	593.40817280	Eh
Potential Energy	-1064.67225221	Eh
Kinetic Energy	530.66155845	Eh
Virial Ratio	2.00631125

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96042	0.02468	0.98510
y	1.42411	0.14179	1.56589
z	2.27671	0.32501	2.60172
μ [Debye]			8.11444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01069376	Eh
Dispersion correction	-0.00777797	Eh
Final Single Point Energy	-533.95893913	Eh
CPCM Dielectric	-0.07611272	Eh
Nuclear Repulsion	395.3230295	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF29_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496075
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 )

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