/7H2O/7H2O-solo/water CONF80

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF80_orca
O	-0.003196	1.909962	-0.899527
H	0.971566	1.929958	-0.942956
H	-0.179907	1.623208	0.015185
H	2.628381	0.710286	-0.282162
O	-2.391875	-0.803461	1.668099
H	-2.382356	-1.173611	0.752967
O	-2.314876	-1.753043	-0.851106
H	-2.965092	-1.224397	-1.323999
H	-2.165853	-1.546544	2.237897
H	-1.443815	-1.422852	-1.172577
O	2.816595	1.450935	-0.893967
H	2.847827	1.036648	-1.761605
O	0.077171	-0.782273	-1.688327
H	0.707341	-1.072894	-1.015667
H	-0.020144	0.176744	-1.511399
O	-0.219501	0.739080	1.652075
H	-0.193231	1.246632	2.470989
H	-1.035971	0.181545	1.697349
O	1.971936	-0.610054	0.735512
H	1.215197	-0.163301	1.173751
H	2.490211	-1.016526	1.438854

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	0.975934
O1	H3	0.974758
H4	O11	0.978923
O5	H9	0.963290
O5	H6	0.987202
O7	H10	0.985453
O7	H8	0.962224
O11	H12	0.961980
O13	H15	0.980045
O13	H14	0.966461
O16	H18	0.989706
O16	H17	0.963805
O19	H21	0.963597
O19	H20	0.981986

Solvation input


CPCM Dielectric	-0.06178881Eh
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	-534.00647870	Eh
Nuclear Repulsion	385.05515531	Eh
Electronic Energy	-919.06163400	Eh
One Electron Energy	-1502.93698602	Eh
Two Electron Energy	583.87535202	Eh
Potential Energy	-1064.65981349	Eh
Kinetic Energy	530.65333479	Eh
Virial Ratio	2.00631890

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50079	-0.04683	0.45395
y	-0.84684	-0.15246	-0.99930
z	1.94032	0.26110	2.20142
μ [Debye]			6.25248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0064787	Eh
Dispersion correction	-0.00732343	Eh
Final Single Point Energy	-533.95644333	Eh
CPCM Dielectric	-0.06178881	Eh
Nuclear Repulsion	385.05515531	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF80_orca
O	-0.002254	1.903863	-0.900084
H	0.971505	1.928830	-0.942506
H	-0.176508	1.630834	0.019437
H	2.630374	0.710397	-0.282025
O	-2.390084	-0.803507	1.669750
H	-2.387125	-1.170087	0.752799
O	-2.312578	-1.752652	-0.849828
H	-2.965417	-1.228234	-1.323799
H	-2.169294	-1.550909	2.234283
H	-1.444196	-1.419517	-1.174700
O	2.814803	1.450499	-0.895577
H	2.849899	1.032487	-1.761328
O	0.072682	-0.782177	-1.693938
H	0.703316	-1.073644	-1.023653
H	-0.019535	0.176265	-1.515219
O	-0.219548	0.741560	1.652358
H	-0.192450	1.246746	2.470768
H	-1.030880	0.175301	1.702448
O	1.970625	-0.608517	0.738979
H	1.214586	-0.165014	1.179199
H	2.492489	-1.006484	1.442026

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	0.975002
O1	H3	0.974899
H4	O11	0.978883
O5	H9	0.962318
O5	H6	0.987516
O7	H10	0.985194
O7	H8	0.962217
O11	H12	0.962024
O13	H15	0.979314
O13	H14	0.965367
O16	H18	0.990665
O16	H17	0.962155
O19	H21	0.961767
O19	H20	0.980859

Solvation input


CPCM Dielectric	-0.06152780Eh
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	-534.00643104	Eh
Nuclear Repulsion	385.11738704	Eh
Electronic Energy	-919.12381808	Eh
One Electron Energy	-1503.07729568	Eh
Two Electron Energy	583.95347760	Eh
Potential Energy	-1064.67801323	Eh
Kinetic Energy	530.67158220	Eh
Virial Ratio	2.00628420

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50730	-0.04754	0.45977
y	-0.84165	-0.14970	-0.99135
z	1.94307	0.25758	2.20065
μ [Debye]			6.24530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00643104	Eh
Dispersion correction	-0.00731904	Eh
Final Single Point Energy	-533.95644938	Eh
CPCM Dielectric	-0.0615278	Eh
Nuclear Repulsion	385.11738704	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF80_orca
O	-0.002254	1.903863	-0.900084
H	0.971505	1.928830	-0.942506
H	-0.176508	1.630834	0.019437
H	2.630374	0.710397	-0.282025
O	-2.390084	-0.803507	1.669750
H	-2.387125	-1.170087	0.752799
O	-2.312578	-1.752652	-0.849828
H	-2.965417	-1.228234	-1.323799
H	-2.169294	-1.550909	2.234283
H	-1.444196	-1.419517	-1.174700
O	2.814803	1.450499	-0.895577
H	2.849899	1.032487	-1.761328
O	0.072682	-0.782177	-1.693938
H	0.703316	-1.073644	-1.023653
H	-0.019535	0.176265	-1.515219
O	-0.219548	0.741560	1.652358
H	-0.192450	1.246746	2.470768
H	-1.030880	0.175301	1.702448
O	1.970625	-0.608517	0.738979
H	1.214586	-0.165014	1.179199
H	2.492489	-1.006484	1.442026

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	0.975002
O1	H3	0.974899
H4	O11	0.978883
O5	H9	0.962318
O5	H6	0.987516
O7	H10	0.985194
O7	H8	0.962217
O11	H12	0.962024
O13	H15	0.979314
O13	H14	0.965367
O16	H18	0.990665
O16	H17	0.962155
O19	H21	0.961767
O19	H20	0.980859

Solvation input


CPCM Dielectric	-0.06152801Eh
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	-534.00638234	Eh
Nuclear Repulsion	385.11738704	Eh
Electronic Energy	-919.12376938	Eh
One Electron Energy	-1503.07457918	Eh
Two Electron Energy	583.95080980	Eh
Potential Energy	-1064.67487020	Eh
Kinetic Energy	530.66848786	Eh
Virial Ratio	2.00628998

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50730	-0.04748	0.45982
y	-0.84165	-0.14954	-0.99119
z	1.94307	0.25765	2.20073
μ [Debye]			6.24533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00638234	Eh
Dispersion correction	-0.00731904	Eh
Final Single Point Energy	-533.95640068	Eh
CPCM Dielectric	-0.06152801	Eh
Nuclear Repulsion	385.11738704	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496157
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