/3H2O/3Agua-solo/water CONF3_orca

Title:	/3H2O/3Agua-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495983
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 CONF3_orca
O	-2.764842	-0.128555	0.000715
H	-3.078392	0.775624	0.049083
H	-1.798718	-0.086868	0.001097
O	0.068720	-0.509853	-0.023954
H	0.147173	-1.115681	0.718276
H	0.143469	-1.036929	-0.824394
O	2.700248	0.607485	0.021240
H	1.757461	0.392465	0.014803
H	2.763512	1.562249	0.072869

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	0.967023
O1	H2	0.958224
O4	H6	0.961302
O4	H5	0.961295
O7	H9	0.958250
O7	H8	0.967017

Solvation input


CPCM Dielectric	-0.04498570Eh
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	-228.83707386	Eh
Nuclear Repulsion	74.78535323	Eh
Electronic Energy	-303.62242709	Eh
One Electron Energy	-463.84161802	Eh
Two Electron Energy	160.21919093	Eh
Potential Energy	-456.32628698	Eh
Kinetic Energy	227.48921313	Eh
Virial Ratio	2.00592494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06138	0.01920	-0.04218
y	0.46005	-0.13993	0.32012
z	0.02974	-0.00644	0.02331
μ [Debye]			0.82285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83707386	Eh
Dispersion correction	-0.00155835	Eh
Final Single Point Energy	-228.82514534	Eh
CPCM Dielectric	-0.0449857	Eh
Nuclear Repulsion	74.78535323	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.791593	-0.127884	0.000081
H	-3.046429	0.797224	0.050069
H	-1.821703	-0.134310	-0.001133
O	0.064907	-0.487995	-0.021589
H	0.146015	-1.105306	0.712638
H	0.142829	-1.023412	-0.817691
O	2.725917	0.615004	0.021890
H	1.792298	0.351930	0.013837
H	2.726384	1.574689	0.071632

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	0.960867
O1	H3	0.969912
O4	H6	0.962560
O4	H5	0.962674
O7	H9	0.960973
O7	H8	0.970009

Solvation input


CPCM Dielectric	-0.04577837Eh
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	-228.83775183	Eh
Nuclear Repulsion	74.46240763	Eh
Electronic Energy	-303.30015947	Eh
One Electron Energy	-463.15480569	Eh
Two Electron Energy	159.85464623	Eh
Potential Energy	-456.29489841	Eh
Kinetic Energy	227.45714657	Eh
Virial Ratio	2.00606974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04917	0.01940	-0.02976
y	0.38502	-0.13974	0.24528
z	0.02379	-0.00634	0.01745
μ [Debye]			0.62960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83775183	Eh
Dispersion correction	-0.00155556	Eh
Final Single Point Energy	-228.82590749	Eh
CPCM Dielectric	-0.04577837	Eh
Nuclear Repulsion	74.46240763	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.821641	-0.129863	0.000279
H	-2.997475	0.819678	0.048738
H	-1.850141	-0.194741	-0.003295
O	0.059083	-0.454185	-0.016051
H	0.142628	-1.089641	0.704868
H	0.140364	-0.997119	-0.808597
O	2.756186	0.621340	0.023830
H	1.836877	0.300624	0.012358
H	2.672744	1.583846	0.067599

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	0.966899
O1	H3	0.973670
O4	H6	0.964113
O4	H5	0.964629
O7	H9	0.967107
O7	H8	0.973714

Solvation input


CPCM Dielectric	-0.04698632Eh
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	-228.83797680	Eh
Nuclear Repulsion	74.10533691	Eh
Electronic Energy	-302.94331371	Eh
One Electron Energy	-462.41860677	Eh
Two Electron Energy	159.47529306	Eh
Potential Energy	-456.27164762	Eh
Kinetic Energy	227.43367082	Eh
Virial Ratio	2.00617457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03518	0.02007	-0.01510
y	0.28972	-0.13845	0.15126
z	0.00462	-0.00619	-0.00156
μ [Debye]			0.38641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.8379768	Eh
Dispersion correction	-0.00155587	Eh
Final Single Point Energy	-228.82619847	Eh
CPCM Dielectric	-0.04698632	Eh
Nuclear Repulsion	74.10533691	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.816066	-0.134859	0.000140
H	-3.004629	0.806177	0.046205
H	-1.847743	-0.183194	-0.001495
O	0.058740	-0.450200	-0.014361
H	0.141760	-1.087889	0.704536
H	0.139613	-0.991174	-0.808274
O	2.751264	0.614945	0.021738
H	1.830097	0.314049	0.014892
H	2.685610	1.572101	0.066339

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	0.960847
O1	H3	0.969530
O4	H6	0.964101
O4	H5	0.964548
O7	H9	0.960441
O7	H8	0.969089

Solvation input


CPCM Dielectric	-0.04659698Eh
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	-228.83805482	Eh
Nuclear Repulsion	74.30154699	Eh
Electronic Energy	-303.13960181	Eh
One Electron Energy	-462.78133879	Eh
Two Electron Energy	159.64173698	Eh
Potential Energy	-456.30237444	Eh
Kinetic Energy	227.46431961	Eh
Virial Ratio	2.00603934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03593	0.01945	-0.01648
y	0.30822	-0.13347	0.17475
z	0.00597	-0.00566	0.00031
μ [Debye]			0.44616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83805482	Eh
Dispersion correction	-0.00155845	Eh
Final Single Point Energy	-228.82630278	Eh
CPCM Dielectric	-0.04659698	Eh
Nuclear Repulsion	74.30154699	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.820087	-0.133937	0.000807
H	-2.994958	0.809876	0.043812
H	-1.852109	-0.194102	-0.000320
O	0.058178	-0.446642	-0.011912
H	0.140620	-1.087729	0.703847
H	0.138431	-0.983535	-0.808539
O	2.755182	0.617060	0.023494
H	1.837240	0.305420	0.015468
H	2.676146	1.573545	0.063062

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	0.960839
O1	H3	0.969847
O4	H6	0.964007
O4	H5	0.964417
O7	H9	0.960560
O7	H8	0.969434

Solvation input


CPCM Dielectric	-0.04677588Eh
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	-228.83805330	Eh
Nuclear Repulsion	74.26095069	Eh
Electronic Energy	-303.09900399	Eh
One Electron Energy	-462.70011697	Eh
Two Electron Energy	159.60111298	Eh
Potential Energy	-456.30922165	Eh
Kinetic Energy	227.47116835	Eh
Virial Ratio	2.00600905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03427	0.01932	-0.01495
y	0.29175	-0.13215	0.15960
z	-0.00620	-0.00574	-0.01194
μ [Debye]			0.40857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.8380533	Eh
Dispersion correction	-0.0015587	Eh
Final Single Point Energy	-228.82632767	Eh
CPCM Dielectric	-0.04677588	Eh
Nuclear Repulsion	74.26095069	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.819207	-0.132716	-0.000276
H	-2.993036	0.810427	0.043057
H	-1.851788	-0.195389	0.000241
O	0.058254	-0.448551	-0.010566
H	0.140138	-1.088533	0.705406
H	0.137913	-0.981424	-0.809639
O	2.754449	0.618400	0.019103
H	1.837531	0.303645	0.018712
H	2.674388	1.574096	0.063684

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	0.960007
O1	H3	0.969447
O4	H6	0.963751
O4	H5	0.963793
O7	H9	0.960079
O7	H8	0.969438

Solvation input


CPCM Dielectric	-0.04671241Eh
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	-228.83805118	Eh
Nuclear Repulsion	74.27608485	Eh
Electronic Energy	-303.11413603	Eh
One Electron Energy	-462.72775292	Eh
Two Electron Energy	159.61361689	Eh
Potential Energy	-456.31297980	Eh
Kinetic Energy	227.47492862	Eh
Virial Ratio	2.00599241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03483	0.01951	-0.01533
y	0.29012	-0.13301	0.15711
z	0.00411	-0.00497	-0.00086
μ [Debye]			0.40124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83805118	Eh
Dispersion correction	-0.0015589	Eh
Final Single Point Energy	-228.82633482	Eh
CPCM Dielectric	-0.04671241	Eh
Nuclear Repulsion	74.27608485	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/water CONF3_orca
O	-2.819207	-0.132716	-0.000276
H	-2.993036	0.810427	0.043057
H	-1.851788	-0.195389	0.000241
O	0.058254	-0.448551	-0.010566
H	0.140138	-1.088533	0.705406
H	0.137913	-0.981424	-0.809639
O	2.754449	0.618400	0.019103
H	1.837531	0.303645	0.018712
H	2.674388	1.574096	0.063684

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	0.960007
O1	H3	0.969447
O4	H6	0.963751
O4	H5	0.963793
O7	H9	0.960079
O7	H8	0.969438

Solvation input


CPCM Dielectric	-0.04671294Eh
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	-228.83803267	Eh
Nuclear Repulsion	74.27608485	Eh
Electronic Energy	-303.11411752	Eh
One Electron Energy	-462.72671158	Eh
Two Electron Energy	159.61259405	Eh
Potential Energy	-456.31169081	Eh
Kinetic Energy	227.47365813	Eh
Virial Ratio	2.00599795

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03483	0.01950	-0.01533
y	0.29012	-0.13295	0.15717
z	0.00411	-0.00499	-0.00088
μ [Debye]			0.40140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.83803267	Eh
Dispersion correction	-0.0015589	Eh
Final Single Point Energy	-228.82631632	Eh
CPCM Dielectric	-0.04671294	Eh
Nuclear Repulsion	74.27608485	Eh

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