/3H2O/3Agua-solo/water CONF5_orca

Title:	/3H2O/3Agua-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495987
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H6O3
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 )

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF5_orca
O	-1.850513	1.501945	0.067522
H	-1.925698	1.980115	-0.766444
H	-1.817129	2.208093	0.726070
O	1.002815	-2.148380	-0.095798
H	1.682345	-2.270559	-0.773894
H	1.468532	-2.363871	0.722373
O	0.928797	0.719433	0.029778
H	0.935035	-0.249745	-0.002599
H	-0.011546	0.957676	0.046800

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	0.964261
O1	H3	0.966150
O4	H6	0.965781
O4	H5	0.967731
O7	H8	0.969739
O7	H9	0.970203

Solvation input


CPCM Dielectric	-0.04754670Eh
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	-228.83880925	Eh
Nuclear Repulsion	75.55789949	Eh
Electronic Energy	-304.39670874	Eh
One Electron Energy	-465.83664780	Eh
Two Electron Energy	161.43993906	Eh
Potential Energy	-456.28323959	Eh
Kinetic Energy	227.44443034	Eh
Virial Ratio	2.00613064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14095	-0.19088	-0.04993
y	0.09631	-0.15332	-0.05701
z	-0.04220	-0.00830	-0.05050
μ [Debye]			0.23146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83880925	Eh
Dispersion correction	-0.00154508	Eh
Final Single Point Energy	-228.8268107	Eh
CPCM Dielectric	-0.0475467	Eh
Nuclear Repulsion	75.55789949	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF5_orca
O	-1.845571	1.502072	0.069930
H	-1.924830	1.975094	-0.764783
H	-1.821805	2.206186	0.726467
O	1.004951	-2.145880	-0.096009
H	1.679602	-2.273155	-0.771639
H	1.463838	-2.363431	0.722269
O	0.930580	0.721158	0.037369
H	0.935099	-0.247847	-0.010301
H	-0.009236	0.960509	0.040490

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	0.962693
O1	H3	0.963007
O4	H6	0.963060
O4	H5	0.963239
O7	H8	0.970187
O7	H9	0.969821

Solvation input


CPCM Dielectric	-0.04739741Eh
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	-228.83894519	Eh
Nuclear Repulsion	75.64152200	Eh
Electronic Energy	-304.48046719	Eh
One Electron Energy	-465.98969981	Eh
Two Electron Energy	161.50923262	Eh
Potential Energy	-456.30128092	Eh
Kinetic Energy	227.46233573	Eh
Virial Ratio	2.00605203

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11882	-0.19029	-0.07147
y	0.08545	-0.15256	-0.06711
z	-0.06665	-0.00890	-0.07555
μ [Debye]			0.31462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83894519	Eh
Dispersion correction	-0.00154548	Eh
Final Single Point Energy	-228.82696744	Eh
CPCM Dielectric	-0.04739741	Eh
Nuclear Repulsion	75.641522	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF5_orca
O	-1.841381	1.499835	0.069705
H	-1.923231	1.969861	-0.765539
H	-1.825776	2.201953	0.726768
O	1.004471	-2.142437	-0.098259
H	1.677336	-2.275196	-0.771842
H	1.455708	-2.362088	0.722296
O	0.933257	0.724781	0.024854
H	0.938522	-0.244905	-0.004637
H	-0.006287	0.962900	0.050413

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	0.961902
O1	H3	0.961741
O4	H6	0.961859
O4	H5	0.961294
O7	H8	0.970149
O7	H9	0.969586

Solvation input


CPCM Dielectric	-0.04732913Eh
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	-228.83895069	Eh
Nuclear Repulsion	75.69937891	Eh
Electronic Energy	-304.53832960	Eh
One Electron Energy	-466.10480564	Eh
Two Electron Energy	161.56647605	Eh
Potential Energy	-456.31242009	Eh
Kinetic Energy	227.47346940	Eh
Virial Ratio	2.00600282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10286	-0.19024	-0.08738
y	0.07339	-0.15236	-0.07898
z	-0.02925	-0.00721	-0.03646
μ [Debye]			0.31339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83895069	Eh
Dispersion correction	-0.00154604	Eh
Final Single Point Energy	-228.82697601	Eh
CPCM Dielectric	-0.04732913	Eh
Nuclear Repulsion	75.69937891	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF5_orca
O	-1.841381	1.499835	0.069705
H	-1.923231	1.969861	-0.765539
H	-1.825776	2.201953	0.726768
O	1.004471	-2.142437	-0.098259
H	1.677336	-2.275196	-0.771842
H	1.455708	-2.362088	0.722296
O	0.933257	0.724781	0.024854
H	0.938522	-0.244905	-0.004637
H	-0.006287	0.962900	0.050413

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	0.961902
O1	H3	0.961741
O4	H6	0.961859
O4	H5	0.961294
O7	H8	0.970149
O7	H9	0.969586

Solvation input


CPCM Dielectric	-0.04733855Eh
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	-228.83902938	Eh
Nuclear Repulsion	75.69937891	Eh
Electronic Energy	-304.53840829	Eh
One Electron Energy	-466.11079205	Eh
Two Electron Energy	161.57238376	Eh
Potential Energy	-456.31861788	Eh
Kinetic Energy	227.47958849	Eh
Virial Ratio	2.00597610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10286	-0.18966	-0.08680
y	0.07339	-0.15198	-0.07859
z	-0.02925	-0.00752	-0.03677
μ [Debye]			0.31195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83902938	Eh
Dispersion correction	-0.00154604	Eh
Final Single Point Energy	-228.82705471	Eh
CPCM Dielectric	-0.04733855	Eh
Nuclear Repulsion	75.69937891	Eh

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