/6H2O/6Agua-solo/basicity/water CONF67

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF67_orca
O	0.030796	-1.165207	0.459168
H	-0.359896	-0.136582	0.038023
H	1.028192	-1.161490	0.373825
H	1.257730	3.291312	-0.493059
H	-1.631387	-2.814777	-1.497239
H	-2.946111	2.575983	0.961117
O	2.641329	-1.120797	0.147652
H	2.943038	-2.019129	-0.026404
O	-0.732621	0.947939	-0.382400
H	-1.270784	1.412452	0.320593
H	3.044382	-0.893917	0.993397
H	0.083655	1.502691	-0.524784
O	-0.865637	-3.140036	-1.010060
H	-1.216985	-3.840253	-0.449073
O	1.477118	2.372860	-0.685809
H	1.723178	2.377124	-1.617316
O	-2.175682	2.231472	1.426383
H	-2.540781	1.590318	2.046465
H	-0.309010	-1.919782	-0.104710

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	1.001404
O1	H3	1.001047
O1	H2	1.178165
H2	O9	1.221419
H4	O15	0.963762
H5	O13	0.964111
H6	O17	0.963702
O7	H11	0.963956
O7	H8	0.963496
O9	H10	0.999795
O9	H12	0.997161
O13	H14	0.963564
O15	H16	0.963467
O17	H18	0.963783

Solvation input


CPCM Dielectric	-0.12716745Eh
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	-458.15836863	Eh
Nuclear Repulsion	284.50417338	Eh
Electronic Energy	-742.66254201	Eh
One Electron Energy	-1187.91091107	Eh
Two Electron Energy	445.24836905	Eh
Potential Energy	-913.39430796	Eh
Kinetic Energy	455.23593933	Eh
Virial Ratio	2.00641959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83121	-0.05298	-0.88419
y	-0.25528	-0.11327	-0.36855
z	0.09771	0.01576	0.11347
μ [Debye]			2.45188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15836863	Eh
Dispersion correction	-0.00503093	Eh
Final Single Point Energy	-458.12385895	Eh
CPCM Dielectric	-0.12716745	Eh
Nuclear Repulsion	284.50417338	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF67_orca
O	0.034432	-1.167055	0.461087
H	-0.360675	-0.135198	0.055612
H	1.030223	-1.171095	0.360324
H	1.257650	3.291979	-0.496219
H	-1.634886	-2.815322	-1.499627
H	-2.945946	2.573894	0.963027
O	2.645705	-1.115125	0.151522
H	2.941969	-2.014623	-0.026594
O	-0.728231	0.943988	-0.380803
H	-1.279779	1.412347	0.306846
H	3.046794	-0.895875	0.999753
H	0.086494	1.502255	-0.517594
O	-0.866461	-3.138957	-1.016842
H	-1.217043	-3.829979	-0.444025
O	1.478403	2.373851	-0.687037
H	1.720181	2.376117	-1.619469
O	-2.173707	2.228400	1.423980
H	-2.535771	1.586472	2.044534
H	-0.318815	-1.915890	-0.102709

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	1.001700
O1	H3	1.000884
O1	H2	1.176966
H2	O9	1.220737
H4	O15	0.963381
H5	O13	0.963482
H6	O17	0.963430
O7	H11	0.963555
O7	H8	0.963636
O9	H10	0.998212
O9	H12	0.997071
O13	H14	0.963607
O15	H16	0.963271
O17	H18	0.963457

Solvation input


CPCM Dielectric	-0.12738806Eh
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	-458.15836880	Eh
Nuclear Repulsion	284.52761634	Eh
Electronic Energy	-742.68598514	Eh
One Electron Energy	-1187.94628697	Eh
Two Electron Energy	445.26030183	Eh
Potential Energy	-913.40058715	Eh
Kinetic Energy	455.24221835	Eh
Virial Ratio	2.00640571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86996	-0.05320	-0.92316
y	-0.25233	-0.11142	-0.36375
z	0.10561	0.01691	0.12252
μ [Debye]			2.54122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.1583688	Eh
Dispersion correction	-0.00503142	Eh
Final Single Point Energy	-458.12387642	Eh
CPCM Dielectric	-0.12738806	Eh
Nuclear Repulsion	284.52761634	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/water CONF67_orca
O	0.034432	-1.167055	0.461087
H	-0.360675	-0.135198	0.055612
H	1.030223	-1.171095	0.360324
H	1.257650	3.291979	-0.496219
H	-1.634886	-2.815322	-1.499627
H	-2.945946	2.573894	0.963027
O	2.645705	-1.115125	0.151522
H	2.941969	-2.014623	-0.026594
O	-0.728231	0.943988	-0.380803
H	-1.279779	1.412347	0.306846
H	3.046794	-0.895875	0.999753
H	0.086494	1.502255	-0.517594
O	-0.866461	-3.138957	-1.016842
H	-1.217043	-3.829979	-0.444025
O	1.478403	2.373851	-0.687037
H	1.720181	2.376117	-1.619469
O	-2.173707	2.228400	1.423980
H	-2.535771	1.586472	2.044534
H	-0.318815	-1.915890	-0.102709

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	1.001700
O1	H3	1.000884
O1	H2	1.176966
H2	O9	1.220737
H4	O15	0.963381
H5	O13	0.963482
H6	O17	0.963430
O7	H11	0.963555
O7	H8	0.963636
O9	H10	0.998212
O9	H12	0.997071
O13	H14	0.963607
O15	H16	0.963271
O17	H18	0.963457

Solvation input


CPCM Dielectric	-0.12738751Eh
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	-458.15837683	Eh
Nuclear Repulsion	284.52761634	Eh
Electronic Energy	-742.68599316	Eh
One Electron Energy	-1187.94680596	Eh
Two Electron Energy	445.26081280	Eh
Potential Energy	-913.40111210	Eh
Kinetic Energy	455.24273527	Eh
Virial Ratio	2.00640459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.86996	-0.05300	-0.92296
y	-0.25233	-0.11142	-0.36374
z	0.10561	0.01688	0.12249
μ [Debye]			2.54073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.15837683	Eh
Dispersion correction	-0.00503142	Eh
Final Single Point Energy	-458.12388445	Eh
CPCM Dielectric	-0.12738751	Eh
Nuclear Repulsion	284.52761634	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/water CONF67_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498960
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 )

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