/7H2O/7H2O-solo/water CONF18

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF18_orca
O	-0.308246	0.918851	-1.877429
H	0.568252	0.640578	-1.557328
H	-0.897152	0.212808	-1.545499
H	2.917829	-0.140484	-0.855789
O	-1.739111	-1.135062	-0.563280
H	-1.628461	-0.654229	0.274285
O	-1.105966	0.509016	1.698686
H	-1.663193	0.669813	2.466382
H	-0.960230	-1.723411	-0.607312
H	-1.102362	1.352480	1.183460
O	1.975024	-0.197963	-0.663864
H	1.885305	-0.088841	0.313663
O	1.534920	-0.066856	1.985099
H	0.575989	0.146161	1.968193
H	1.568008	-1.006922	2.192186
O	0.633717	-2.611434	-0.797636
H	1.192676	-1.809698	-0.794892
H	0.596653	-2.875365	-1.721553
O	-1.010627	2.658413	0.082582
H	-0.741068	2.110556	-0.692165
H	-1.929062	2.890755	-0.089527

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	0.973730
O1	H3	0.977489
H4	O11	0.963857
O5	H6	0.972090
O5	H9	0.977113
O7	H8	0.962141
O7	H10	0.988384
O11	H12	0.987682
O13	H14	0.982451
O13	H15	0.963174
O16	H17	0.977355
O16	H18	0.961590
O19	H20	0.986429
O19	H21	0.962874

Solvation input


CPCM Dielectric	-0.06155193Eh
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	-534.00994070	Eh
Nuclear Repulsion	393.12003955	Eh
Electronic Energy	-927.12998025	Eh
One Electron Energy	-1519.21520701	Eh
Two Electron Energy	592.08522675	Eh
Potential Energy	-1064.67668781	Eh
Kinetic Energy	530.66674711	Eh
Virial Ratio	2.00629999

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35272	0.20804	0.56077
y	-0.35436	0.08689	-0.26747
z	0.67071	0.25340	0.92411
μ [Debye]			2.83039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0099407	Eh
Dispersion correction	-0.00754751	Eh
Final Single Point Energy	-533.95808157	Eh
CPCM Dielectric	-0.06155193	Eh
Nuclear Repulsion	393.12003955	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF18_orca
O	-0.307795	0.920844	-1.877903
H	0.568169	0.640488	-1.557497
H	-0.897394	0.214600	-1.546786
H	2.917222	-0.145134	-0.855451
O	-1.739722	-1.133845	-0.564380
H	-1.627761	-0.654771	0.274050
O	-1.105218	0.509684	1.699208
H	-1.661439	0.668428	2.468215
H	-0.961636	-1.723788	-0.609417
H	-1.107475	1.352454	1.182700
O	1.975460	-0.200170	-0.665442
H	1.884729	-0.089276	0.312152
O	1.536187	-0.066164	1.984309
H	0.576944	0.146515	1.968671
H	1.569348	-1.005358	2.193122
O	0.632483	-2.612058	-0.797410
H	1.195286	-1.811899	-0.790125
H	0.600057	-2.874085	-1.722432
O	-1.011788	2.659475	0.083701
H	-0.743654	2.110581	-0.690850
H	-1.929102	2.892651	-0.090168

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	0.973947
O1	H3	0.977776
H4	O11	0.962314
O5	H6	0.972117
O5	H9	0.977486
O7	H8	0.962265
O7	H10	0.988457
O11	H12	0.988038
O13	H14	0.982662
O13	H15	0.962698
O16	H17	0.978292
O16	H18	0.961964
O19	H20	0.986463
O19	H21	0.962323

Solvation input


CPCM Dielectric	-0.06158512Eh
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	-534.00992909	Eh
Nuclear Repulsion	393.04161658	Eh
Electronic Energy	-927.05154567	Eh
One Electron Energy	-1519.05810367	Eh
Two Electron Energy	592.00655800	Eh
Potential Energy	-1064.67594086	Eh
Kinetic Energy	530.66601176	Eh
Virial Ratio	2.00630136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35298	0.20855	0.56153
y	-0.36135	0.08700	-0.27435
z	0.67589	0.25356	0.92945
μ [Debye]			2.84689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00992909	Eh
Dispersion correction	-0.00754431	Eh
Final Single Point Energy	-533.95809719	Eh
CPCM Dielectric	-0.06158512	Eh
Nuclear Repulsion	393.04161658	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF18_orca
O	-0.307795	0.920844	-1.877903
H	0.568169	0.640488	-1.557497
H	-0.897394	0.214600	-1.546786
H	2.917222	-0.145134	-0.855451
O	-1.739722	-1.133845	-0.564380
H	-1.627761	-0.654771	0.274050
O	-1.105218	0.509684	1.699208
H	-1.661439	0.668428	2.468215
H	-0.961636	-1.723788	-0.609417
H	-1.107475	1.352454	1.182700
O	1.975460	-0.200170	-0.665442
H	1.884729	-0.089276	0.312152
O	1.536187	-0.066164	1.984309
H	0.576944	0.146515	1.968671
H	1.569348	-1.005358	2.193122
O	0.632483	-2.612058	-0.797410
H	1.195286	-1.811899	-0.790125
H	0.600057	-2.874085	-1.722432
O	-1.011788	2.659475	0.083701
H	-0.743654	2.110581	-0.690850
H	-1.929102	2.892651	-0.090168

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	0.973947
O1	H3	0.977776
H4	O11	0.962314
O5	H6	0.972117
O5	H9	0.977486
O7	H8	0.962265
O7	H10	0.988457
O11	H12	0.988038
O13	H14	0.982662
O13	H15	0.962698
O16	H17	0.978292
O16	H18	0.961964
O19	H20	0.986463
O19	H21	0.962323

Solvation input


CPCM Dielectric	-0.06158081Eh
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	-534.00993981	Eh
Nuclear Repulsion	393.04161658	Eh
Electronic Energy	-927.05155639	Eh
One Electron Energy	-1519.05829774	Eh
Two Electron Energy	592.00674135	Eh
Potential Energy	-1064.67619410	Eh
Kinetic Energy	530.66625429	Eh
Virial Ratio	2.00630092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35298	0.20887	0.56186
y	-0.36135	0.08762	-0.27373
z	0.67589	0.25334	0.92924
μ [Debye]			2.84646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00993981	Eh
Dispersion correction	-0.00754431	Eh
Final Single Point Energy	-533.95810791	Eh
CPCM Dielectric	-0.06158081	Eh
Nuclear Repulsion	393.04161658	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496055
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