/3H2O/3Agua-solo/water CONF2_orca

Title:	/3H2O/3Agua-solo/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495915
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 )
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 CONF2_orca
O	-1.351543	0.533179	-0.067927
H	-0.984019	-0.372262	-0.048568
H	-1.574897	0.718309	0.849288
O	0.018884	-1.887526	-0.040574
H	0.847635	-1.463954	0.207675
H	0.133926	-2.088306	-0.975084
O	1.303867	1.517210	-0.202583
H	1.373484	2.171962	0.496216
H	0.370611	1.241476	-0.177362

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	H3	0.962000
O1	H2	0.977380
O4	H6	0.962734
O4	H5	0.963260
O7	H8	0.960139
O7	H9	0.973464

Solvation input


CPCM Dielectric	-0.04099235Eh
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	-228.84190556	Eh
Nuclear Repulsion	80.49689488	Eh
Electronic Energy	-309.33880044	Eh
One Electron Energy	-475.26868268	Eh
Two Electron Energy	165.92988225	Eh
Potential Energy	-456.30665156	Eh
Kinetic Energy	227.46474600	Eh
Virial Ratio	2.00605439

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.18672	-0.08853	0.09819
y	-0.09864	-0.31870	-0.41733
z	0.81100	0.01045	0.82145
μ [Debye]			2.35522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84190556	Eh
Dispersion correction	-0.00182348	Eh
Final Single Point Energy	-228.82877003	Eh
CPCM Dielectric	-0.04099235	Eh
Nuclear Repulsion	80.49689488	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.348836	0.535349	-0.067848
H	-0.983174	-0.370971	-0.051963
H	-1.573156	0.716984	0.849741
O	0.017379	-1.884233	-0.037697
H	0.851114	-1.469610	0.208939
H	0.131802	-2.094073	-0.970365
O	1.298289	1.538048	-0.219137
H	1.373719	2.154814	0.514864
H	0.370805	1.243773	-0.185459

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	H3	0.961915
O1	H2	0.977434
O4	H6	0.962806
O4	H5	0.963253
O7	H8	0.961690
O7	H9	0.973632

Solvation input


CPCM Dielectric	-0.04135153Eh
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	-228.84193909	Eh
Nuclear Repulsion	80.45049918	Eh
Electronic Energy	-309.29243827	Eh
One Electron Energy	-475.17878990	Eh
Two Electron Energy	165.88635163	Eh
Potential Energy	-456.30467527	Eh
Kinetic Energy	227.46273617	Eh
Virial Ratio	2.00606342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19764	-0.08846	0.10918
y	-0.16432	-0.32444	-0.48876
z	0.84495	0.01231	0.85726
μ [Debye]			2.52356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84193909	Eh
Dispersion correction	-0.00182158	Eh
Final Single Point Energy	-228.82880534	Eh
CPCM Dielectric	-0.04135153	Eh
Nuclear Repulsion	80.45049918	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.346848	0.534618	-0.068290
H	-0.979573	-0.371060	-0.049509
H	-1.571644	0.718573	0.848731
O	0.016991	-1.885262	-0.037233
H	0.851838	-1.471839	0.207596
H	0.129465	-2.096355	-0.969820
O	1.297373	1.539364	-0.217828
H	1.371864	2.152507	0.518260
H	0.368477	1.249531	-0.190830

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	H3	0.961925
O1	H2	0.977495
O4	H6	0.962772
O4	H5	0.963239
O7	H8	0.960895
O7	H9	0.973437

Solvation input


CPCM Dielectric	-0.04127962Eh
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	-228.84197222	Eh
Nuclear Repulsion	80.46458713	Eh
Electronic Energy	-309.30655935	Eh
One Electron Energy	-475.20706449	Eh
Two Electron Energy	165.90050514	Eh
Potential Energy	-456.30669700	Eh
Kinetic Energy	227.46472478	Eh
Virial Ratio	2.00605477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19593	-0.08841	0.10752
y	-0.16321	-0.32486	-0.48807
z	0.84162	0.01188	0.85351
μ [Debye]			2.51400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84197222	Eh
Dispersion correction	-0.00182135	Eh
Final Single Point Energy	-228.82882879	Eh
CPCM Dielectric	-0.04127962	Eh
Nuclear Repulsion	80.46458713	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.342851	0.533849	-0.070032
H	-0.974400	-0.371572	-0.050235
H	-1.568058	0.718471	0.846790
O	0.014472	-1.888386	-0.036701
H	0.849702	-1.475754	0.208025
H	0.126874	-2.100628	-0.968925
O	1.293003	1.549154	-0.222240
H	1.373412	2.150386	0.521637
H	0.365789	1.254555	-0.187245

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	H3	0.961959
O1	H2	0.977719
O4	H6	0.962664
O4	H5	0.963206
O7	H8	0.959843
O7	H9	0.973519

Solvation input


CPCM Dielectric	-0.04149575Eh
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	-228.84196488	Eh
Nuclear Repulsion	80.46045524	Eh
Electronic Energy	-309.30242012	Eh
One Electron Energy	-475.19563629	Eh
Two Electron Energy	165.89321617	Eh
Potential Energy	-456.30894701	Eh
Kinetic Energy	227.46698213	Eh
Virial Ratio	2.00604476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20316	-0.08945	0.11371
y	-0.17794	-0.32858	-0.50651
z	0.85566	0.01226	0.86792
μ [Debye]			2.57057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84196488	Eh
Dispersion correction	-0.00182019	Eh
Final Single Point Energy	-228.82880268	Eh
CPCM Dielectric	-0.04149575	Eh
Nuclear Repulsion	80.46045524	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.338593	0.534785	-0.069914
H	-0.972747	-0.371930	-0.052879
H	-1.563132	0.717524	0.847439
O	0.012364	-1.889021	-0.035304
H	0.850211	-1.480315	0.207322
H	0.122767	-2.105164	-0.966964
O	1.292068	1.556774	-0.223217
H	1.369180	2.149862	0.527801
H	0.365825	1.257555	-0.193212

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	H3	0.961950
O1	H2	0.977888
O4	H6	0.962755
O4	H5	0.963273
O7	H8	0.960066
O7	H9	0.973837

Solvation input


CPCM Dielectric	-0.04152357Eh
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	-228.84197754	Eh
Nuclear Repulsion	80.45144902	Eh
Electronic Energy	-309.29342656	Eh
One Electron Energy	-475.17998750	Eh
Two Electron Energy	165.88656094	Eh
Potential Energy	-456.30793490	Eh
Kinetic Energy	227.46595736	Eh
Virial Ratio	2.00604935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20012	-0.09015	0.10997
y	-0.19772	-0.33135	-0.52908
z	0.85432	0.01295	0.86727
μ [Debye]			2.59733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84197754	Eh
Dispersion correction	-0.00181932	Eh
Final Single Point Energy	-228.82879816	Eh
CPCM Dielectric	-0.04152357	Eh
Nuclear Repulsion	80.45144902	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.340197	0.533695	-0.070176
H	-0.973478	-0.372506	-0.050739
H	-1.565147	0.718562	0.846646
O	0.013086	-1.889775	-0.036290
H	0.849791	-1.479464	0.207435
H	0.123855	-2.102601	-0.968668
O	1.293214	1.551908	-0.220524
H	1.370889	2.154222	0.523256
H	0.365931	1.256032	-0.189867

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	H3	0.961946
O1	H2	0.977784
O4	H6	0.962753
O4	H5	0.963240
O7	H8	0.960221
O7	H9	0.973826

Solvation input


CPCM Dielectric	-0.04148111Eh
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	-228.84199058	Eh
Nuclear Repulsion	80.45201715	Eh
Electronic Energy	-309.29400773	Eh
One Electron Energy	-475.18147865	Eh
Two Electron Energy	165.88747092	Eh
Potential Energy	-456.30730198	Eh
Kinetic Energy	227.46531140	Eh
Virial Ratio	2.00605226

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19946	-0.09048	0.10899
y	-0.18096	-0.32951	-0.51047
z	0.85071	0.01208	0.86279
μ [Debye]			2.56314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84199058	Eh
Dispersion correction	-0.00181941	Eh
Final Single Point Energy	-228.82881758	Eh
CPCM Dielectric	-0.04148111	Eh
Nuclear Repulsion	80.45201715	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF2_orca
O	-1.340197	0.533695	-0.070176
H	-0.973478	-0.372506	-0.050739
H	-1.565147	0.718562	0.846646
O	0.013086	-1.889775	-0.036290
H	0.849791	-1.479464	0.207435
H	0.123855	-2.102601	-0.968668
O	1.293214	1.551908	-0.220524
H	1.370889	2.154222	0.523256
H	0.365931	1.256032	-0.189867

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	H3	0.961946
O1	H2	0.977784
O4	H6	0.962753
O4	H5	0.963240
O7	H8	0.960221
O7	H9	0.973826

Solvation input


CPCM Dielectric	-0.04148131Eh
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	-228.84200453	Eh
Nuclear Repulsion	80.45201715	Eh
Electronic Energy	-309.29402167	Eh
One Electron Energy	-475.18156173	Eh
Two Electron Energy	165.88754005	Eh
Potential Energy	-456.30743622	Eh
Kinetic Energy	227.46543170	Eh
Virial Ratio	2.00605179

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19946	-0.09053	0.10894
y	-0.18096	-0.32961	-0.51057
z	0.85071	0.01205	0.86276
μ [Debye]			2.56318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.84200453	Eh
Dispersion correction	-0.00181941	Eh
Final Single Point Energy	-228.82883153	Eh
CPCM Dielectric	-0.04148131	Eh
Nuclear Repulsion	80.45201715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License