/7H2O/7H2O-solo/water CONF58

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF58_orca
O	0.071665	1.195040	-1.647774
H	-0.113966	1.873193	-2.304070
H	-0.593277	1.318968	-0.938277
H	1.573324	1.090013	-0.492778
O	-1.625493	1.219178	0.505376
H	-1.974229	0.298133	0.394840
O	-2.350102	-1.314161	0.066432
H	-3.124516	-1.278636	-0.503743
H	-2.393944	1.797562	0.535048
H	-1.599936	-1.514450	-0.544229
O	2.172799	0.891491	0.247163
H	1.628378	1.079421	1.039356
O	-0.226800	-1.655286	-1.576389
H	0.501397	-1.795562	-0.932580
H	-0.141248	-0.715826	-1.809919
O	1.819682	-1.818825	0.255751
H	1.999932	-0.850855	0.271746
H	2.571254	-2.196824	-0.210318
O	0.405236	1.218104	2.364543
H	-0.376513	1.257649	1.777166
H	0.416452	0.308198	2.678345

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	0.961808
O1	H3	0.980251
H4	O11	0.972776
O5	H6	0.991039
O5	H9	0.962250
O7	H10	0.987812
O7	H8	0.962330
O11	H12	0.979429
O13	H15	0.971823
O13	H14	0.982058
O16	H17	0.984739
O16	H18	0.961751
O19	H21	0.962562
O19	H20	0.978625

Solvation input


CPCM Dielectric	-0.06379684Eh
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	-534.01010220	Eh
Nuclear Repulsion	391.47778251	Eh
Electronic Energy	-925.48788471	Eh
One Electron Energy	-1515.93655356	Eh
Two Electron Energy	590.44866885	Eh
Potential Energy	-1064.67981074	Eh
Kinetic Energy	530.66970854	Eh
Virial Ratio	2.00629468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79862	-0.30676	-2.10538
y	0.99875	0.20067	1.19942
z	-1.22325	0.00986	-1.21339
μ [Debye]			6.88802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0101022	Eh
Dispersion correction	-0.00742055	Eh
Final Single Point Energy	-533.95807861	Eh
CPCM Dielectric	-0.06379684	Eh
Nuclear Repulsion	391.47778251	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF58_orca
O	0.071656	1.194748	-1.648420
H	-0.110797	1.875728	-2.302710
H	-0.594525	1.317910	-0.939951
H	1.572879	1.089613	-0.492575
O	-1.625574	1.219429	0.504208
H	-1.973548	0.297904	0.395437
O	-2.349591	-1.314246	0.066798
H	-3.124943	-1.279327	-0.502145
H	-2.394649	1.796998	0.535780
H	-1.600252	-1.514283	-0.544850
O	2.172617	0.889975	0.246841
H	1.629205	1.078979	1.039414
O	-0.227237	-1.655135	-1.576620
H	0.502396	-1.795833	-0.934569
H	-0.141051	-0.715920	-1.810890
O	1.819251	-1.819713	0.255136
H	1.999236	-0.851915	0.274704
H	2.570967	-2.195564	-0.212767
O	0.405504	1.219785	2.361765
H	-0.378708	1.254506	1.777491
H	0.417258	0.312886	2.683616

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	0.961831
O1	H3	0.980252
H4	O11	0.972768
O5	H6	0.991022
O5	H9	0.962320
O7	H10	0.987743
O7	H8	0.962334
O11	H12	0.979383
O13	H15	0.971821
O13	H14	0.982033
O16	H17	0.984586
O16	H18	0.961912
O19	H21	0.962389
O19	H20	0.978555

Solvation input


CPCM Dielectric	-0.06370731Eh
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	-534.01013049	Eh
Nuclear Repulsion	391.50679001	Eh
Electronic Energy	-925.51692050	Eh
One Electron Energy	-1516.00487262	Eh
Two Electron Energy	590.48795211	Eh
Potential Energy	-1064.68165539	Eh
Kinetic Energy	530.67152489	Eh
Virial Ratio	2.00629128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79772	-0.30718	-2.10490
y	1.00049	0.20103	1.20153
z	-1.20978	0.01073	-1.19905
μ [Debye]			6.87320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01013049	Eh
Dispersion correction	-0.0074196	Eh
Final Single Point Energy	-533.95809651	Eh
CPCM Dielectric	-0.06370731	Eh
Nuclear Repulsion	391.50679001	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF58_orca
O	0.071656	1.194748	-1.648420
H	-0.110797	1.875728	-2.302710
H	-0.594525	1.317910	-0.939951
H	1.572879	1.089613	-0.492575
O	-1.625574	1.219429	0.504208
H	-1.973548	0.297904	0.395437
O	-2.349591	-1.314246	0.066798
H	-3.124943	-1.279327	-0.502145
H	-2.394649	1.796998	0.535780
H	-1.600252	-1.514283	-0.544850
O	2.172617	0.889975	0.246841
H	1.629205	1.078979	1.039414
O	-0.227237	-1.655135	-1.576620
H	0.502396	-1.795833	-0.934569
H	-0.141051	-0.715920	-1.810890
O	1.819251	-1.819713	0.255136
H	1.999236	-0.851915	0.274704
H	2.570967	-2.195564	-0.212767
O	0.405504	1.219785	2.361765
H	-0.378708	1.254506	1.777491
H	0.417258	0.312886	2.683616

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	0.961831
O1	H3	0.980252
H4	O11	0.972768
O5	H6	0.991022
O5	H9	0.962320
O7	H10	0.987743
O7	H8	0.962334
O11	H12	0.979383
O13	H15	0.971821
O13	H14	0.982033
O16	H17	0.984586
O16	H18	0.961912
O19	H21	0.962389
O19	H20	0.978555

Solvation input


CPCM Dielectric	-0.06372176Eh
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	-534.01010722	Eh
Nuclear Repulsion	391.50679001	Eh
Electronic Energy	-925.51689723	Eh
One Electron Energy	-1516.00409814	Eh
Two Electron Energy	590.48720091	Eh
Potential Energy	-1064.68103570	Eh
Kinetic Energy	530.67092848	Eh
Virial Ratio	2.00629237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79772	-0.30734	-2.10506
y	1.00049	0.20102	1.20152
z	-1.20978	0.01059	-1.19919
μ [Debye]			6.87366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01010722	Eh
Dispersion correction	-0.0074196	Eh
Final Single Point Energy	-533.95807323	Eh
CPCM Dielectric	-0.06372176	Eh
Nuclear Repulsion	391.50679001	Eh

Report data

This HTML file

Title:	/7H2O/7H2O-solo/water CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496123
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