/6H2O/6Agua-solo/gas CONF23_orca

Title:	/6H2O/6Agua-solo/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499038
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF23_orca
O	0.504619	-1.508196	0.009467
H	-0.251873	-0.922750	-0.343322
H	0.306445	-2.403334	-0.275178
H	1.248136	1.107527	-1.943891
H	-0.808104	0.771610	-1.280990
H	1.831222	-0.737954	-0.923963
O	-2.003864	0.880890	1.731613
H	-1.359663	0.288932	2.170242
O	-0.120795	-0.906907	2.632833
H	0.644716	-0.496083	3.037718
H	-2.867077	0.559843	1.997469
H	0.180829	-1.224699	1.758598
O	-1.311896	0.083919	-0.798501
H	-1.648908	0.494329	0.024946
O	0.480159	1.686510	-2.127655
H	0.360571	1.654407	-3.078047
O	2.406579	-0.154216	-1.458417
H	3.067391	0.183818	-0.851055

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	0.959983
O1	H2	1.019552
H4	O15	0.979173
H5	O13	0.979551
H6	O17	0.978482
O7	H8	0.978675
O7	H11	0.958586
O9	H12	0.977883
O9	H10	0.958496
O13	H14	0.979836
O15	H16	0.958424
O17	H18	0.959077

Total SCF energy

	Value	Units
Total Energy	-457.68028691	Eh
Nuclear Repulsion	289.43444370	Eh
Electronic Energy	-747.11473062	Eh
One Electron Energy	-1207.38182118	Eh
Two Electron Energy	460.26709056	Eh
Potential Energy	-912.64999792	Eh
Kinetic Energy	454.96971101	Eh
Virial Ratio	2.00595771

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66096	-0.05916	0.60180
y	-0.73943	0.08385	-0.65558
z	0.26123	-0.01225	0.24898
μ [Debye]			2.34886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68028691	Eh
Dispersion correction	-0.00552252	Eh
Final Single Point Energy	-457.63796528	Eh
Nuclear Repulsion	289.4344437	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF23_orca
O	0.505259	-1.507948	0.009720
H	-0.253180	-0.922832	-0.339591
H	0.306886	-2.403014	-0.274326
H	1.250742	1.109577	-1.941836
H	-0.809520	0.773168	-1.281555
H	1.830841	-0.736150	-0.922033
O	-2.002682	0.879185	1.731297
H	-1.356592	0.289881	2.171560
O	-0.122409	-0.909198	2.632900
H	0.640260	-0.494845	3.038804
H	-2.865055	0.556983	1.997169
H	0.181322	-1.223362	1.758447
O	-1.311384	0.084047	-0.798902
H	-1.651959	0.494983	0.022918
O	0.480760	1.685191	-2.127421
H	0.362902	1.653792	-3.077940
O	2.405129	-0.156005	-1.460279
H	3.067005	0.184138	-0.856813

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	0.959780
O1	H2	1.019612
H4	O15	0.979104
H5	O13	0.979647
H6	O17	0.977795
O7	H8	0.979052
O7	H11	0.958222
O9	H12	0.977558
O9	H10	0.958181
O13	H14	0.979922
O15	H16	0.958312
O17	H18	0.958096

Total SCF energy

	Value	Units
Total Energy	-457.68029631	Eh
Nuclear Repulsion	289.49452667	Eh
Electronic Energy	-747.17482298	Eh
One Electron Energy	-1207.50309992	Eh
Two Electron Energy	460.32827693	Eh
Potential Energy	-912.65562896	Eh
Kinetic Energy	454.97533265	Eh
Virial Ratio	2.00594530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66115	-0.05801	0.60314
y	-0.72268	0.07908	-0.64359
z	0.26650	-0.01336	0.25314
μ [Debye]			2.33247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68029631	Eh
Dispersion correction	-0.00552374	Eh
Final Single Point Energy	-457.6379593	Eh
Nuclear Repulsion	289.49452667	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF23_orca
O	0.504975	-1.506560	0.011621
H	-0.250501	-0.921072	-0.343407
H	0.307854	-2.401736	-0.272887
H	1.249613	1.107370	-1.942575
H	-0.809825	0.772592	-1.282351
H	1.830245	-0.736287	-0.922779
O	-2.002542	0.878905	1.732412
H	-1.357069	0.287508	2.170933
O	-0.123230	-0.908846	2.633952
H	0.639498	-0.494283	3.039364
H	-2.865200	0.556325	1.996607
H	0.180113	-1.224124	1.759811
O	-1.311801	0.084260	-0.798598
H	-1.650148	0.495966	0.023714
O	0.481480	1.685659	-2.127297
H	0.362547	1.654994	-3.077654
O	2.404612	-0.155982	-1.460635
H	3.067574	0.182861	-0.857914

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	0.959761
O1	H2	1.019600
H4	O15	0.979065
H5	O13	0.979693
H6	O17	0.977722
O7	H8	0.979125
O7	H11	0.958142
O9	H12	0.977517
O9	H10	0.958110
O13	H14	0.979886
O15	H16	0.958261
O17	H18	0.957917

Total SCF energy

	Value	Units
Total Energy	-457.68030823	Eh
Nuclear Repulsion	289.50597969	Eh
Electronic Energy	-747.18628792	Eh
One Electron Energy	-1207.52226827	Eh
Two Electron Energy	460.33598035	Eh
Potential Energy	-912.65611764	Eh
Kinetic Energy	454.97580941	Eh
Virial Ratio	2.00594427

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66399	-0.05711	0.60687
y	-0.72812	0.07928	-0.64883
z	0.25633	-0.01114	0.24519
μ [Debye]			2.34259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.68030823	Eh
Dispersion correction	-0.00552459	Eh
Final Single Point Energy	-457.63796194	Eh
Nuclear Repulsion	289.50597969	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF23_orca
O	0.504975	-1.506560	0.011621
H	-0.250501	-0.921072	-0.343407
H	0.307854	-2.401736	-0.272887
H	1.249613	1.107370	-1.942575
H	-0.809825	0.772592	-1.282351
H	1.830245	-0.736287	-0.922779
O	-2.002542	0.878905	1.732412
H	-1.357069	0.287508	2.170933
O	-0.123230	-0.908846	2.633952
H	0.639498	-0.494283	3.039364
H	-2.865200	0.556325	1.996607
H	0.180113	-1.224124	1.759811
O	-1.311801	0.084260	-0.798598
H	-1.650148	0.495966	0.023714
O	0.481480	1.685659	-2.127297
H	0.362547	1.654994	-3.077654
O	2.404612	-0.155982	-1.460635
H	3.067574	0.182861	-0.857914

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	0.959761
O1	H2	1.019600
H4	O15	0.979065
H5	O13	0.979693
H6	O17	0.977722
O7	H8	0.979125
O7	H11	0.958142
O9	H12	0.977517
O9	H10	0.958110
O13	H14	0.979886
O15	H16	0.958261
O17	H18	0.957917

Total SCF energy

	Value	Units
Total Energy	-457.68030700	Eh
Nuclear Repulsion	289.50597969	Eh
Electronic Energy	-747.18628669	Eh
One Electron Energy	-1207.52221476	Eh
Two Electron Energy	460.33592807	Eh
Potential Energy	-912.65603995	Eh
Kinetic Energy	454.97573295	Eh
Virial Ratio	2.00594444

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.66399	-0.05711	0.60688
y	-0.72812	0.07936	-0.64876
z	0.25633	-0.01105	0.24528
μ [Debye]			2.34252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.680307	Eh
Dispersion correction	-0.00552459	Eh
Final Single Point Energy	-457.63796071	Eh
Nuclear Repulsion	289.50597969	Eh

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