/3H2O/3Agua-solo/gas CONF2_orca

Title:	/3H2O/3Agua-solo/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495981
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/gas CONF2_orca
O	-1.521787	0.560958	0.014861
H	-1.141674	-0.336230	-0.006223
H	-1.921860	0.646731	0.881153
O	0.288662	-1.562099	-0.001412
H	0.902775	-0.806462	-0.023725
H	0.381511	-1.993164	-0.852654
O	1.240401	1.048974	-0.227051
H	1.629710	1.605979	0.450910
H	0.281017	1.205617	-0.186324

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	0.958059
O1	H2	0.974616
O4	H5	0.973971
O4	H6	0.958671
O7	H8	0.959920
O7	H9	0.972941

Total SCF energy

	Value	Units
Total Energy	-228.82160103	Eh
Nuclear Repulsion	84.80365624	Eh
Electronic Energy	-313.62525727	Eh
One Electron Energy	-483.83138863	Eh
Two Electron Energy	170.20613136	Eh
Potential Energy	-456.32282384	Eh
Kinetic Energy	227.50122280	Eh
Virial Ratio	2.00580383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09733	0.00835	0.10568
y	0.18878	-0.03802	0.15076
z	0.57461	-0.07243	0.50218
μ [Debye]			1.35952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82160103	Eh
Dispersion correction	-0.0019707	Eh
Final Single Point Energy	-228.8038169	Eh
Nuclear Repulsion	84.80365624	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.527584	0.560241	0.013762
H	-1.137831	-0.332630	0.002051
H	-1.923941	0.650860	0.881263
O	0.292599	-1.565654	0.000088
H	0.895108	-0.801441	-0.025151
H	0.391019	-1.994234	-0.851530
O	1.241288	1.062559	-0.244311
H	1.627238	1.582898	0.462917
H	0.280862	1.207704	-0.189560

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	0.958055
O1	H2	0.974301
O4	H5	0.973486
O4	H6	0.958447
O7	H8	0.959105
O7	H9	0.972873

Total SCF energy

	Value	Units
Total Energy	-228.82148579	Eh
Nuclear Repulsion	84.62871637	Eh
Electronic Energy	-313.45020216	Eh
One Electron Energy	-483.45656921	Eh
Two Electron Energy	170.00636705	Eh
Potential Energy	-456.32474722	Eh
Kinetic Energy	227.50326144	Eh
Virial Ratio	2.00579431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09976	0.00694	0.10670
y	0.16553	-0.03450	0.13102
z	0.61671	-0.08029	0.53642
μ [Debye]			1.42951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82148579	Eh
Dispersion correction	-0.00196963	Eh
Final Single Point Energy	-228.80388716	Eh
Nuclear Repulsion	84.62871637	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.525413	0.562315	0.019625
H	-1.145776	-0.334006	0.007528
H	-1.927545	0.652571	0.884504
O	0.300737	-1.564304	0.005295
H	0.898111	-0.798017	-0.036888
H	0.396888	-1.999520	-0.843061
O	1.242194	1.078870	-0.262965
H	1.617004	1.545513	0.489968
H	0.282559	1.226880	-0.214500

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	0.958056
O1	H2	0.973479
O4	H5	0.972538
O4	H6	0.958314
O7	H8	0.961845
O7	H9	0.972191

Total SCF energy

	Value	Units
Total Energy	-228.82130599	Eh
Nuclear Repulsion	84.47741916	Eh
Electronic Energy	-313.29872515	Eh
One Electron Energy	-483.15558980	Eh
Two Electron Energy	169.85686464	Eh
Potential Energy	-456.32287483	Eh
Kinetic Energy	227.50156884	Eh
Virial Ratio	2.00580100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.07175	0.00911	0.08087
y	0.11625	-0.02405	0.09220
z	0.63562	-0.08452	0.55111
μ [Debye]			1.43506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82130599	Eh
Dispersion correction	-0.00196786	Eh
Final Single Point Energy	-228.80394306	Eh
Nuclear Repulsion	84.47741916	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.527362	0.564090	0.021230
H	-1.145921	-0.331238	0.008995
H	-1.929611	0.653924	0.886112
O	0.305084	-1.564471	0.006274
H	0.900549	-0.797257	-0.048320
H	0.395022	-2.006142	-0.839721
O	1.245123	1.078428	-0.258167
H	1.610598	1.545054	0.494642
H	0.285276	1.227916	-0.221548

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	0.958069
O1	H2	0.973272
O4	H5	0.972716
O4	H6	0.958577
O7	H8	0.958140
O7	H9	0.972108

Total SCF energy

	Value	Units
Total Energy	-228.82125647	Eh
Nuclear Repulsion	84.43765950	Eh
Electronic Energy	-313.25891597	Eh
One Electron Energy	-483.07309518	Eh
Two Electron Energy	169.81417921	Eh
Potential Energy	-456.32922676	Eh
Kinetic Energy	227.50797029	Eh
Virial Ratio	2.00577248

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05845	0.01264	0.07109
y	0.11334	-0.02002	0.09331
z	0.61718	-0.07915	0.53803
μ [Debye]			1.39970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82125647	Eh
Dispersion correction	-0.00196624	Eh
Final Single Point Energy	-228.80396846	Eh
Nuclear Repulsion	84.4376595	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.533630	0.564290	0.021025
H	-1.148504	-0.329127	0.014583
H	-1.931800	0.660690	0.887166
O	0.311815	-1.559252	0.006465
H	0.907073	-0.792468	-0.062761
H	0.397545	-2.015525	-0.832849
O	1.246584	1.085702	-0.265649
H	1.603438	1.526921	0.507473
H	0.286240	1.229071	-0.225958

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	0.958140
O1	H2	0.972912
O4	H5	0.973181
O4	H6	0.959157
O7	H8	0.959029
O7	H9	0.971798

Total SCF energy

	Value	Units
Total Energy	-228.82116208	Eh
Nuclear Repulsion	84.34049206	Eh
Electronic Energy	-313.16165414	Eh
One Electron Energy	-482.87526025	Eh
Two Electron Energy	169.71360612	Eh
Potential Energy	-456.32568311	Eh
Kinetic Energy	227.50452103	Eh
Virial Ratio	2.00578732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05365	0.01372	0.06736
y	0.08164	-0.01404	0.06760
z	0.63590	-0.08373	0.55217
μ [Debye]			1.42431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82116208	Eh
Dispersion correction	-0.00196483	Eh
Final Single Point Energy	-228.80397946	Eh
Nuclear Repulsion	84.34049206	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.533334	0.564036	0.021331
H	-1.148391	-0.329417	0.015748
H	-1.931049	0.662125	0.887457
O	0.312423	-1.558521	0.005341
H	0.905822	-0.790532	-0.063627
H	0.399470	-2.017298	-0.832055
O	1.245893	1.085397	-0.265577
H	1.602035	1.523207	0.508874
H	0.285892	1.231305	-0.228000

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	0.958109
O1	H2	0.972867
O4	H5	0.972978
O4	H6	0.958794
O7	H8	0.958274
O7	H9	0.971753

Total SCF energy

	Value	Units
Total Energy	-228.82117693	Eh
Nuclear Repulsion	84.36478339	Eh
Electronic Energy	-313.18596032	Eh
One Electron Energy	-482.92271381	Eh
Two Electron Energy	169.73675349	Eh
Potential Energy	-456.32715316	Eh
Kinetic Energy	227.50597623	Eh
Virial Ratio	2.00578095

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05312	0.01470	0.06781
y	0.08121	-0.01279	0.06842
z	0.63776	-0.08436	0.55340
μ [Debye]			1.42779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82117693	Eh
Dispersion correction	-0.0019653	Eh
Final Single Point Energy	-228.80398348	Eh
Nuclear Repulsion	84.36478339	Eh

JOB |

Atomic coordinates [Å]

9
/3H2O/3Agua-solo/gas CONF2_orca
O	-1.533334	0.564036	0.021331
H	-1.148391	-0.329417	0.015748
H	-1.931049	0.662125	0.887457
O	0.312423	-1.558521	0.005341
H	0.905822	-0.790532	-0.063627
H	0.399470	-2.017298	-0.832055
O	1.245893	1.085397	-0.265577
H	1.602035	1.523207	0.508874
H	0.285892	1.231305	-0.228000

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	0.958109
O1	H2	0.972867
O4	H5	0.972978
O4	H6	0.958794
O7	H8	0.958274
O7	H9	0.971753

Total SCF energy

	Value	Units
Total Energy	-228.82118733	Eh
Nuclear Repulsion	84.36478339	Eh
Electronic Energy	-313.18597072	Eh
One Electron Energy	-482.92331665	Eh
Two Electron Energy	169.73734593	Eh
Potential Energy	-456.32780960	Eh
Kinetic Energy	227.50662227	Eh
Virial Ratio	2.00577814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05312	0.01468	0.06780
y	0.08121	-0.01276	0.06845
z	0.63776	-0.08438	0.55338
μ [Debye]			1.42774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-228.82118733	Eh
Dispersion correction	-0.0019653	Eh
Final Single Point Energy	-228.80399388	Eh
Nuclear Repulsion	84.36478339	Eh

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