/6H2O/6Agua-solo/basicity/water CONF55

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF55_orca
O	-0.168908	-1.085378	0.528721
H	-0.644709	-0.315967	0.017191
H	0.853416	-0.953860	0.409152
H	1.301663	1.639131	-1.489624
H	-0.107639	-3.800748	-0.798438
H	-1.832177	2.383404	1.857073
O	2.289120	-0.692949	0.179168
H	2.706257	-0.563790	1.038416
O	-1.261823	0.790463	-0.723113
H	-1.621199	1.463564	-0.091635
H	2.297137	0.198292	-0.249381
H	-2.025426	0.455745	-1.206538
O	-0.895168	-3.319703	-0.519105
H	-1.274536	-3.863191	0.181126
O	2.107348	1.736720	-0.970534
H	1.843922	2.307558	-0.240338
O	-2.202922	2.606300	0.996518
H	-1.787251	3.445088	0.769632
H	-0.438829	-1.968296	0.106599

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H19	1.015179
O1	H3	1.037661
O1	H2	1.039251
H4	O15	0.963383
H5	O13	0.964175
H6	O17	0.963166
O7	H8	0.963843
O7	H11	0.988954
O9	H10	0.990445
O9	H12	0.963756
O13	H14	0.964169
O15	H16	0.963554
O17	H18	0.963237

Solvation input


CPCM Dielectric	-0.13698947Eh
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	-458.16060687	Eh
Nuclear Repulsion	286.83412226	Eh
Electronic Energy	-744.99472913	Eh
One Electron Energy	-1191.44244999	Eh
Two Electron Energy	446.44772085	Eh
Potential Energy	-913.39037017	Eh
Kinetic Energy	455.22976329	Eh
Virial Ratio	2.00643816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36500	-0.13814	-0.50315
y	0.28873	-0.45186	-0.16313
z	1.15837	0.15138	1.30975
μ [Debye]			3.59033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16060687	Eh
Dispersion correction	-0.00529251	Eh
Final Single Point Energy	-458.12553243	Eh
CPCM Dielectric	-0.13698947	Eh
Nuclear Repulsion	286.83412226	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF55_orca
O	-0.170856	-1.085034	0.529783
H	-0.645723	-0.318254	0.014401
H	0.850665	-0.955780	0.405291
H	1.290050	1.638445	-1.480178
H	-0.103619	-3.796010	-0.800052
H	-1.835234	2.381555	1.858509
O	2.288876	-0.693053	0.184070
H	2.702336	-0.559088	1.043941
O	-1.262204	0.791641	-0.723964
H	-1.621745	1.463118	-0.091291
H	2.296667	0.195954	-0.249035
H	-2.025417	0.457711	-1.208455
O	-0.894023	-3.319717	-0.520797
H	-1.271528	-3.866871	0.177573
O	2.107084	1.728206	-0.977636
H	1.868125	2.317931	-0.252666
O	-2.204619	2.606738	0.997984
H	-1.787173	3.445275	0.773276
H	-0.443385	-1.970364	0.114164

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H19	1.015293
O1	H3	1.037164
O1	H2	1.038782
H4	O15	0.963405
H5	O13	0.964146
H6	O17	0.963149
O7	H8	0.963470
O7	H11	0.988926
O9	H10	0.990165
O9	H12	0.963709
O13	H14	0.964162
O15	H16	0.964603
O17	H18	0.963275

Solvation input


CPCM Dielectric	-0.13683064Eh
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	-458.16064965	Eh
Nuclear Repulsion	286.80146391	Eh
Electronic Energy	-744.96211356	Eh
One Electron Energy	-1191.38441544	Eh
Two Electron Energy	446.42230188	Eh
Potential Energy	-913.39036952	Eh
Kinetic Energy	455.22971987	Eh
Virial Ratio	2.00643835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35615	-0.13997	-0.49612
y	0.30617	-0.45366	-0.14750
z	1.16418	0.15159	1.31576
μ [Debye]			3.59386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16064965	Eh
Dispersion correction	-0.00528974	Eh
Final Single Point Energy	-458.12555465	Eh
CPCM Dielectric	-0.13683064	Eh
Nuclear Repulsion	286.80146391	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF55_orca
O	-0.171277	-1.085548	0.530312
H	-0.646933	-0.317955	0.016988
H	0.849892	-0.956755	0.403900
H	1.289503	1.637011	-1.479848
H	-0.102313	-3.795037	-0.800981
H	-1.835905	2.380721	1.859216
O	2.288081	-0.691652	0.184444
H	2.700735	-0.560132	1.045376
O	-1.263225	0.791254	-0.723887
H	-1.622096	1.464432	-0.092680
H	2.294300	0.199320	-0.244595
H	-2.026512	0.457897	-1.208676
O	-0.893249	-3.319795	-0.521236
H	-1.269769	-3.867656	0.177174
O	2.109427	1.728180	-0.982082
H	1.874510	2.316841	-0.256245
O	-2.205084	2.606631	0.998804
H	-1.787099	3.445031	0.774699
H	-0.444712	-1.970379	0.114241

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H19	1.015287
O1	H3	1.036993
O1	H2	1.038725
H4	O15	0.963513
H5	O13	0.964205
H6	O17	0.963139
O7	H8	0.963735
O7	H11	0.988911
O9	H10	0.990141
O9	H12	0.963719
O13	H14	0.964207
O15	H16	0.963611
O17	H18	0.963249

Solvation input


CPCM Dielectric	-0.13697503Eh
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	-458.16065775	Eh
Nuclear Repulsion	286.76217079	Eh
Electronic Energy	-744.92282854	Eh
One Electron Energy	-1191.30171010	Eh
Two Electron Energy	446.37888156	Eh
Potential Energy	-913.39158713	Eh
Kinetic Energy	455.23092939	Eh
Virial Ratio	2.00643570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35724	-0.14058	-0.49781
y	0.30542	-0.45503	-0.14960
z	1.17224	0.15203	1.32427
μ [Debye]			3.61606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16065775	Eh
Dispersion correction	-0.00528828	Eh
Final Single Point Energy	-458.12556668	Eh
CPCM Dielectric	-0.13697503	Eh
Nuclear Repulsion	286.76217079	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF55_orca
O	-0.171277	-1.085548	0.530312
H	-0.646933	-0.317955	0.016988
H	0.849892	-0.956755	0.403900
H	1.289503	1.637011	-1.479848
H	-0.102313	-3.795037	-0.800981
H	-1.835905	2.380721	1.859216
O	2.288081	-0.691652	0.184444
H	2.700735	-0.560132	1.045376
O	-1.263225	0.791254	-0.723887
H	-1.622096	1.464432	-0.092680
H	2.294300	0.199320	-0.244595
H	-2.026512	0.457897	-1.208676
O	-0.893249	-3.319795	-0.521236
H	-1.269769	-3.867656	0.177174
O	2.109427	1.728180	-0.982082
H	1.874510	2.316841	-0.256245
O	-2.205084	2.606631	0.998804
H	-1.787099	3.445031	0.774699
H	-0.444712	-1.970379	0.114241

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H19	1.015287
O1	H3	1.036993
O1	H2	1.038725
H4	O15	0.963513
H5	O13	0.964205
H6	O17	0.963139
O7	H8	0.963735
O7	H11	0.988911
O9	H10	0.990141
O9	H12	0.963719
O13	H14	0.964207
O15	H16	0.963611
O17	H18	0.963249

Solvation input


CPCM Dielectric	-0.13696122Eh
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	-458.16064589	Eh
Nuclear Repulsion	286.76217079	Eh
Electronic Energy	-744.92281668	Eh
One Electron Energy	-1191.30167543	Eh
Two Electron Energy	446.37885875	Eh
Potential Energy	-913.39145305	Eh
Kinetic Energy	455.23080716	Eh
Virial Ratio	2.00643594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35724	-0.14056	-0.49780
y	0.30542	-0.45522	-0.14980
z	1.17224	0.15196	1.32420
μ [Debye]			3.61593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.16064589	Eh
Dispersion correction	-0.00528828	Eh
Final Single Point Energy	-458.12555483	Eh
CPCM Dielectric	-0.13696122	Eh
Nuclear Repulsion	286.76217079	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498956
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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 )

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