/6H2O/6Agua-solo/gas CONF22_orca

Title:	/6H2O/6Agua-solo/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499036
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 CONF22_orca
O	-0.698756	0.765827	1.790267
H	-1.364862	0.176918	1.338891
H	-1.033244	0.963770	2.665599
H	-0.089218	1.798663	0.447454
H	0.018304	-0.982062	-1.623083
H	1.996060	0.673267	0.481916
O	-2.279458	-0.721194	0.347618
H	-1.749811	-0.672587	-0.495094
O	1.403198	-1.913477	-1.029023
H	2.177564	-1.968086	-1.590338
H	-3.154300	-0.399255	0.124631
H	1.674735	-1.386896	-0.249383
O	-0.721087	-0.349581	-1.742947
H	-0.342279	0.512913	-1.520468
O	0.373469	2.036491	-0.377890
H	0.181559	2.959262	-0.548919
O	1.982205	-0.143082	0.992706
H	1.161504	-0.063700	1.499185

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	0.997122
O1	H3	0.957742
H4	O15	0.975620
H5	O13	0.980356
H6	O17	0.963081
O7	H11	0.958497
O7	H8	0.996520
O9	H12	0.979213
O9	H10	0.957966
O13	H14	0.967930
O15	H16	0.957907
O17	H18	0.967663

Total SCF energy

	Value	Units
Total Energy	-457.67823740	Eh
Nuclear Repulsion	299.18884809	Eh
Electronic Energy	-756.86708550	Eh
One Electron Energy	-1226.93264909	Eh
Two Electron Energy	470.06556360	Eh
Potential Energy	-912.63560510	Eh
Kinetic Energy	454.95736769	Eh
Virial Ratio	2.00598049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53532	0.09620	-0.43912
y	1.88300	-0.25829	1.62471
z	0.47355	0.00795	0.48151
μ [Debye]			4.44949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6782374	Eh
Dispersion correction	-0.00593325	Eh
Final Single Point Energy	-457.63614637	Eh
Nuclear Repulsion	299.18884809	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF22_orca
O	-0.699318	0.764036	1.791616
H	-1.369101	0.181037	1.338445
H	-1.035570	0.966046	2.665350
H	-0.092097	1.801860	0.448280
H	0.019699	-0.982545	-1.622545
H	1.996186	0.674619	0.481786
O	-2.278240	-0.722908	0.347564
H	-1.748977	-0.672550	-0.495107
O	1.402399	-1.915074	-1.028953
H	2.175633	-1.968603	-1.591576
H	-3.153058	-0.401644	0.124646
H	1.674833	-1.388661	-0.249430
O	-0.720175	-0.350710	-1.742923
H	-0.341995	0.512307	-1.522059
O	0.369301	2.037090	-0.378428
H	0.186561	2.961894	-0.545835
O	1.983216	-0.144077	0.988552
H	1.166289	-0.064927	1.501741

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	0.996926
O1	H3	0.957750
H4	O15	0.975534
H5	O13	0.980367
H6	O17	0.962935
O7	H11	0.958233
O7	H8	0.996368
O9	H12	0.979279
O9	H10	0.957758
O13	H14	0.967781
O15	H16	0.957435
O17	H18	0.967986

Total SCF energy

	Value	Units
Total Energy	-457.67817976	Eh
Nuclear Repulsion	299.17029848	Eh
Electronic Energy	-756.84847824	Eh
One Electron Energy	-1226.90354978	Eh
Two Electron Energy	470.05507154	Eh
Potential Energy	-912.63815298	Eh
Kinetic Energy	454.95997321	Eh
Virial Ratio	2.00597461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52935	0.09829	-0.43106
y	1.89955	-0.26156	1.63798
z	0.48180	0.00578	0.48758
μ [Debye]			4.48001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67817976	Eh
Dispersion correction	-0.00592996	Eh
Final Single Point Energy	-457.63614027	Eh
Nuclear Repulsion	299.17029848	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF22_orca
O	-0.702497	0.766942	1.792885
H	-1.365601	0.175338	1.341266
H	-1.041574	0.968805	2.665522
H	-0.096247	1.804677	0.447070
H	0.020489	-0.983534	-1.620851
H	1.993433	0.674852	0.478873
O	-2.277499	-0.723235	0.347661
H	-1.747351	-0.673460	-0.494434
O	1.401643	-1.916617	-1.028297
H	2.173362	-1.969536	-1.592844
H	-3.151482	-0.401037	0.123549
H	1.675292	-1.388820	-0.249953
O	-0.719330	-0.351812	-1.742941
H	-0.341768	0.511553	-1.522892
O	0.368808	2.039500	-0.377559
H	0.191643	2.965402	-0.543220
O	1.985125	-0.143633	0.985910
H	1.169136	-0.068194	1.501382

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	0.996826
O1	H3	0.957715
H4	O15	0.975413
H5	O13	0.980465
H6	O17	0.962846
O7	H11	0.958063
O7	H8	0.996322
O9	H12	0.979425
O9	H10	0.957635
O13	H14	0.967664
O15	H16	0.957144
O17	H18	0.968112

Total SCF energy

	Value	Units
Total Energy	-457.67810503	Eh
Nuclear Repulsion	299.08913044	Eh
Electronic Energy	-756.76723546	Eh
One Electron Energy	-1226.73784667	Eh
Two Electron Energy	469.97061121	Eh
Potential Energy	-912.63837171	Eh
Kinetic Energy	454.96026669	Eh
Virial Ratio	2.00597379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52703	0.10052	-0.42650
y	1.89259	-0.26033	1.63226
z	0.48123	0.00454	0.48577
μ [Debye]			4.46238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67810503	Eh
Dispersion correction	-0.00592766	Eh
Final Single Point Energy	-457.63614289	Eh
Nuclear Repulsion	299.08913044	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF22_orca
O	-0.702898	0.767089	1.794975
H	-1.367192	0.178661	1.340893
H	-1.044816	0.970842	2.666074
H	-0.094945	1.803563	0.447694
H	0.020895	-0.984241	-1.620025
H	1.987794	0.674963	0.474509
O	-2.276742	-0.724243	0.347969
H	-1.746033	-0.675298	-0.493904
O	1.401407	-1.917063	-1.027784
H	2.172141	-1.971200	-1.593881
H	-3.151066	-0.403003	0.122749
H	1.676513	-1.387132	-0.251326
O	-0.718933	-0.352512	-1.743073
H	-0.342027	0.511215	-1.523263
O	0.372291	2.040364	-0.375133
H	0.193921	2.966400	-0.540710
O	1.985688	-0.141489	0.985276
H	1.169582	-0.069725	1.500093

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	0.996857
O1	H3	0.957725
H4	O15	0.975412
H5	O13	0.980596
H6	O17	0.963058
O7	H11	0.958312
O7	H8	0.996392
O9	H12	0.979488
O9	H10	0.957824
O13	H14	0.967677
O15	H16	0.957483
O17	H18	0.967582

Total SCF energy

	Value	Units
Total Energy	-457.67811352	Eh
Nuclear Repulsion	299.05288735	Eh
Electronic Energy	-756.73100087	Eh
One Electron Energy	-1226.66006543	Eh
Two Electron Energy	469.92906456	Eh
Potential Energy	-912.63700496	Eh
Kinetic Energy	454.95889144	Eh
Virial Ratio	2.00597685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53842	0.10243	-0.43599
y	1.89008	-0.26005	1.63004
z	0.46982	0.00526	0.47508
μ [Debye]			4.45563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67811352	Eh
Dispersion correction	-0.00592796	Eh
Final Single Point Energy	-457.63614481	Eh
Nuclear Repulsion	299.05288735	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF22_orca
O	-0.702898	0.767089	1.794975
H	-1.367192	0.178661	1.340893
H	-1.044816	0.970842	2.666074
H	-0.094945	1.803563	0.447694
H	0.020895	-0.984241	-1.620025
H	1.987794	0.674963	0.474509
O	-2.276742	-0.724243	0.347969
H	-1.746033	-0.675298	-0.493904
O	1.401407	-1.917063	-1.027784
H	2.172141	-1.971200	-1.593881
H	-3.151066	-0.403003	0.122749
H	1.676513	-1.387132	-0.251326
O	-0.718933	-0.352512	-1.743073
H	-0.342027	0.511215	-1.523263
O	0.372291	2.040364	-0.375133
H	0.193921	2.966400	-0.540710
O	1.985688	-0.141489	0.985276
H	1.169582	-0.069725	1.500093

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	0.996857
O1	H3	0.957725
H4	O15	0.975412
H5	O13	0.980596
H6	O17	0.963058
O7	H11	0.958312
O7	H8	0.996392
O9	H12	0.979488
O9	H10	0.957824
O13	H14	0.967677
O15	H16	0.957483
O17	H18	0.967582

Total SCF energy

	Value	Units
Total Energy	-457.67810590	Eh
Nuclear Repulsion	299.05288735	Eh
Electronic Energy	-756.73099325	Eh
One Electron Energy	-1226.65976178	Eh
Two Electron Energy	469.92876853	Eh
Potential Energy	-912.63652651	Eh
Kinetic Energy	454.95842061	Eh
Virial Ratio	2.00597788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.53842	0.10250	-0.43592
y	1.89008	-0.26004	1.63004
z	0.46982	0.00532	0.47514
μ [Debye]			4.45564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.6781059	Eh
Dispersion correction	-0.00592796	Eh
Final Single Point Energy	-457.63613719	Eh
Nuclear Repulsion	299.05288735	Eh

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