/6H2O/6Agua-solo/gas CONF12_orca

Title:	/6H2O/6Agua-solo/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499014
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/gas CONF12_orca
O	-0.455638	-1.746133	1.411522
H	-1.107054	-2.182321	0.857710
H	-0.836275	-0.850835	1.600352
H	1.766632	0.694197	0.022956
H	0.404848	-1.075253	-1.603400
H	2.276478	-1.785787	-0.071191
O	-1.344573	0.730897	1.621368
H	-1.320550	1.069663	0.685574
O	-1.008578	1.534430	-0.858563
H	-0.080013	1.791060	-0.712372
H	-2.191938	0.985170	1.988631
H	-0.945332	0.725947	-1.397869
O	-0.366814	-0.889306	-2.167820
H	-0.016266	-0.728629	-3.047157
O	1.629913	1.651569	0.116139
H	1.354795	1.767737	1.028441
O	1.548580	-1.169113	-0.164180
H	0.850547	-1.438301	0.496103

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	0.991009
O1	H2	0.959849
H4	O15	0.971564
H5	O13	0.973965
H6	O17	0.958525
O7	H11	0.957896
O7	H8	0.995515
O9	H10	0.974404
O9	H12	0.973907
O13	H14	0.960174
O15	H16	0.959937
O17	H18	0.997841

Total SCF energy

	Value	Units
Total Energy	-457.67914012	Eh
Nuclear Repulsion	301.01950013	Eh
Electronic Energy	-758.69864026	Eh
One Electron Energy	-1230.44336136	Eh
Two Electron Energy	471.74472110	Eh
Potential Energy	-912.64170585	Eh
Kinetic Energy	454.96256573	Eh
Virial Ratio	2.00597098

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12493	0.02537	0.15030
y	-1.04215	0.02761	-1.01454
z	-0.05756	0.03320	-0.02436
μ [Debye]			2.60764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67914012	Eh
Dispersion correction	-0.00603274	Eh
Final Single Point Energy	-457.63762148	Eh
Nuclear Repulsion	301.01950013	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF12_orca
O	-0.454522	-1.745586	1.414050
H	-1.105270	-2.184939	0.861899
H	-0.836748	-0.850510	1.600123
H	1.765837	0.694153	0.022701
H	0.403713	-1.073139	-1.603341
H	2.275895	-1.787161	-0.072109
O	-1.343920	0.731925	1.620205
H	-1.322470	1.064007	0.681887
O	-1.008588	1.536400	-0.859838
H	-0.080450	1.791792	-0.709816
H	-2.191646	0.985453	1.986617
H	-0.944198	0.727880	-1.399133
O	-0.367346	-0.888470	-2.168170
H	-0.016548	-0.727062	-3.045334
O	1.632230	1.651740	0.116665
H	1.354261	1.767935	1.028181
O	1.548009	-1.170315	-0.164634
H	0.850525	-1.439112	0.496292

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	0.990899
O1	H2	0.959883
H4	O15	0.971418
H5	O13	0.973482
H6	O17	0.958581
O7	H11	0.957692
O7	H8	0.995580
O9	H10	0.974254
O9	H12	0.974007
O13	H14	0.958399
O15	H16	0.960015
O17	H18	0.997777

Total SCF energy

	Value	Units
Total Energy	-457.67911495	Eh
Nuclear Repulsion	300.97762310	Eh
Electronic Energy	-758.65673805	Eh
One Electron Energy	-1230.34879038	Eh
Two Electron Energy	471.69205234	Eh
Potential Energy	-912.64576010	Eh
Kinetic Energy	454.96664515	Eh
Virial Ratio	2.00596191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11751	0.02653	0.14403
y	-1.05051	0.02912	-1.02140
z	-0.05709	0.03288	-0.02421
μ [Debye]			2.62259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67911495	Eh
Dispersion correction	-0.00603207	Eh
Final Single Point Energy	-457.63762757	Eh
Nuclear Repulsion	300.9776231	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF12_orca
O	-0.452715	-1.746727	1.417006
H	-1.103646	-2.189429	0.867753
H	-0.835886	-0.851745	1.600927
H	1.766654	0.694102	0.023713
H	0.401743	-1.073398	-1.603357
H	2.275244	-1.788430	-0.073958
O	-1.346066	0.729285	1.617382
H	-1.319788	1.069861	0.682302
O	-1.008795	1.537159	-0.861458
H	-0.081238	1.793915	-0.711170
H	-2.193129	0.984708	1.983586
H	-0.943232	0.729053	-1.401275
O	-0.367909	-0.886390	-2.168584
H	-0.016121	-0.724480	-3.043825
O	1.631632	1.651373	0.117035
H	1.354005	1.768090	1.028645
O	1.546981	-1.171816	-0.165520
H	0.851034	-1.440139	0.497044

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	0.990777
O1	H2	0.959883
H4	O15	0.971240
H5	O13	0.973046
H6	O17	0.958626
O7	H11	0.957529
O7	H8	0.995519
O9	H10	0.974101
O9	H12	0.974031
O13	H14	0.957087
O15	H16	0.960069
O17	H18	0.997663

Total SCF energy

	Value	Units
Total Energy	-457.67909346	Eh
Nuclear Repulsion	300.95843636	Eh
Electronic Energy	-758.63752982	Eh
One Electron Energy	-1230.31453367	Eh
Two Electron Energy	471.67700384	Eh
Potential Energy	-912.65100629	Eh
Kinetic Energy	454.97191283	Eh
Virial Ratio	2.00595021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12434	0.02535	0.14970
y	-1.04350	0.02758	-1.01592
z	-0.05105	0.03051	-0.02054
μ [Debye]			2.61066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67909346	Eh
Dispersion correction	-0.00602899	Eh
Final Single Point Energy	-457.63762773	Eh
Nuclear Repulsion	300.95843636	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF12_orca
O	-0.451241	-1.747025	1.419977
H	-1.102659	-2.192003	0.873189
H	-0.834832	-0.851855	1.602239
H	1.766835	0.694333	0.023879
H	0.399882	-1.073746	-1.602711
H	2.274639	-1.789205	-0.075533
O	-1.346396	0.729108	1.615830
H	-1.321532	1.067075	0.679840
O	-1.007774	1.539020	-0.862078
H	-0.079737	1.795531	-0.714663
H	-2.193714	0.984179	1.981879
H	-0.944018	0.730757	-1.401950
O	-0.368487	-0.883573	-2.168871
H	-0.015109	-0.722395	-3.044336
O	1.631069	1.651413	0.118054
H	1.354417	1.767308	1.030007
O	1.546337	-1.172471	-0.165735
H	0.851089	-1.441460	0.497233

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	0.990803
O1	H2	0.959858
H4	O15	0.971238
H5	O13	0.973187
H6	O17	0.958604
O7	H8	0.995448
O7	H11	0.957602
O9	H10	0.974054
O9	H12	0.974072
O13	H14	0.957754
O15	H16	0.960014
O17	H18	0.997623

Total SCF energy

	Value	Units
Total Energy	-457.67909338	Eh
Nuclear Repulsion	300.93384175	Eh
Electronic Energy	-758.61293512	Eh
One Electron Energy	-1230.27057870	Eh
Two Electron Energy	471.65764358	Eh
Potential Energy	-912.64904898	Eh
Kinetic Energy	454.96995560	Eh
Virial Ratio	2.00595454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12340	0.02546	0.14886
y	-1.05246	0.02944	-1.02302
z	-0.05434	0.03125	-0.02308
μ [Debye]			2.62835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67909338	Eh
Dispersion correction	-0.00602698	Eh
Final Single Point Energy	-457.63763182	Eh
Nuclear Repulsion	300.93384175	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF12_orca
O	-0.451241	-1.747025	1.419977
H	-1.102659	-2.192003	0.873189
H	-0.834832	-0.851855	1.602239
H	1.766835	0.694333	0.023879
H	0.399882	-1.073746	-1.602711
H	2.274639	-1.789205	-0.075533
O	-1.346396	0.729108	1.615830
H	-1.321532	1.067075	0.679840
O	-1.007774	1.539020	-0.862078
H	-0.079737	1.795531	-0.714663
H	-2.193714	0.984179	1.981879
H	-0.944018	0.730757	-1.401950
O	-0.368487	-0.883573	-2.168871
H	-0.015109	-0.722395	-3.044336
O	1.631069	1.651413	0.118054
H	1.354417	1.767308	1.030007
O	1.546337	-1.172471	-0.165735
H	0.851089	-1.441460	0.497233

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	0.990803
O1	H2	0.959858
H4	O15	0.971238
H5	O13	0.973187
H6	O17	0.958604
O7	H8	0.995448
O7	H11	0.957602
O9	H10	0.974054
O9	H12	0.974072
O13	H14	0.957754
O15	H16	0.960014
O17	H18	0.997623

Total SCF energy

	Value	Units
Total Energy	-457.67908699	Eh
Nuclear Repulsion	300.93384175	Eh
Electronic Energy	-758.61292874	Eh
One Electron Energy	-1230.27012940	Eh
Two Electron Energy	471.65720067	Eh
Potential Energy	-912.64863436	Eh
Kinetic Energy	454.96954736	Eh
Virial Ratio	2.00595543

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12340	0.02546	0.14885
y	-1.05246	0.02948	-1.02298
z	-0.05434	0.03130	-0.02303
μ [Debye]			2.62823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67908699	Eh
Dispersion correction	-0.00602698	Eh
Final Single Point Energy	-457.63762544	Eh
Nuclear Repulsion	300.93384175	Eh

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