/6H2O/6Agua-solo/gas CONF24_orca

Title:	/6H2O/6Agua-solo/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499040
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 )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF24_orca
O	-0.859543	-1.570510	0.713831
H	-1.214415	-2.402963	1.030879
H	0.133496	-1.638656	0.775929
H	-0.112625	3.128781	0.024387
H	-1.319223	-0.061905	1.505827
H	1.371215	1.156281	-0.670033
O	-0.825034	-0.299574	-1.979082
H	-0.997606	-0.825326	-1.186408
O	1.754499	-1.532611	0.754404
H	2.239314	-2.276352	0.393322
H	-1.018661	0.606340	-1.716026
H	1.890225	-0.784568	0.113706
O	-1.544093	0.858916	1.752581
H	-2.484265	0.942996	1.584700
O	-0.177143	2.191893	-0.162017
H	-0.637301	1.785477	0.604216
O	1.802967	0.379446	-1.063432
H	1.103462	0.035640	-1.644288

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	0.958870
O1	H3	0.997310
H4	O15	0.957428
H5	O13	0.979472
H6	O17	0.971929
O7	H8	0.966710
O7	H11	0.963001
O9	H10	0.958424
O9	H12	0.994225
O13	H14	0.958737
O15	H16	0.981851
O17	H18	0.972061

Total SCF energy

	Value	Units
Total Energy	-457.67786504	Eh
Nuclear Repulsion	298.68920222	Eh
Electronic Energy	-756.36706726	Eh
One Electron Energy	-1225.80091628	Eh
Two Electron Energy	469.43384902	Eh
Potential Energy	-912.63461074	Eh
Kinetic Energy	454.95674570	Eh
Virial Ratio	2.00598105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12343	0.16193	-0.96150
y	-0.32410	-0.03030	-0.35440
z	0.65227	0.00464	0.65692
μ [Debye]			3.09392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67786504	Eh
Dispersion correction	-0.00594644	Eh
Final Single Point Energy	-457.63645384	Eh
Nuclear Repulsion	298.68920222	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF24_orca
O	-0.860235	-1.570956	0.712501
H	-1.214227	-2.403233	1.029890
H	0.133286	-1.638028	0.773339
H	-0.109858	3.129500	0.024872
H	-1.321025	-0.062999	1.504068
H	1.372119	1.154210	-0.669136
O	-0.825574	-0.299744	-1.979366
H	-0.994833	-0.826949	-1.187027
O	1.753568	-1.530939	0.755205
H	2.238312	-2.275284	0.394930
H	-1.019841	0.604592	-1.714414
H	1.890202	-0.784528	0.112375
O	-1.542378	0.858545	1.751376
H	-2.483881	0.944243	1.592115
O	-0.178381	2.193004	-0.162692
H	-0.641713	1.787192	0.601944
O	1.805136	0.379162	-1.064138
H	1.104594	0.035513	-1.643350

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	0.958505
O1	H3	0.997639
H4	O15	0.957549
H5	O13	0.979491
H6	O17	0.971715
O7	H8	0.966641
O7	H11	0.962166
O9	H10	0.958553
O9	H12	0.994499
O13	H14	0.958716
O15	H16	0.981849
O17	H18	0.971772

Total SCF energy

	Value	Units
Total Energy	-457.67783816	Eh
Nuclear Repulsion	298.68293278	Eh
Electronic Energy	-756.36077094	Eh
One Electron Energy	-1225.78483397	Eh
Two Electron Energy	469.42406304	Eh
Potential Energy	-912.63684373	Eh
Kinetic Energy	454.95900557	Eh
Virial Ratio	2.00597599

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12464	0.16304	-0.96159
y	-0.32788	-0.03023	-0.35811
z	0.66076	0.00416	0.66492
μ [Debye]			3.10788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67783816	Eh
Dispersion correction	-0.00594611	Eh
Final Single Point Energy	-457.63645511	Eh
Nuclear Repulsion	298.68293278	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF24_orca
O	-0.860235	-1.570956	0.712501
H	-1.214227	-2.403233	1.029890
H	0.133286	-1.638028	0.773339
H	-0.109858	3.129500	0.024872
H	-1.321025	-0.062999	1.504068
H	1.372119	1.154210	-0.669136
O	-0.825574	-0.299744	-1.979366
H	-0.994833	-0.826949	-1.187027
O	1.753568	-1.530939	0.755205
H	2.238312	-2.275284	0.394930
H	-1.019841	0.604592	-1.714414
H	1.890202	-0.784528	0.112375
O	-1.542378	0.858545	1.751376
H	-2.483881	0.944243	1.592115
O	-0.178381	2.193004	-0.162692
H	-0.641713	1.787192	0.601944
O	1.805136	0.379162	-1.064138
H	1.104594	0.035513	-1.643350

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	0.958505
O1	H3	0.997639
H4	O15	0.957549
H5	O13	0.979491
H6	O17	0.971715
O7	H8	0.966641
O7	H11	0.962166
O9	H10	0.958553
O9	H12	0.994499
O13	H14	0.958716
O15	H16	0.981849
O17	H18	0.971772

Total SCF energy

	Value	Units
Total Energy	-457.67783731	Eh
Nuclear Repulsion	298.68293278	Eh
Electronic Energy	-756.36077009	Eh
One Electron Energy	-1225.78472483	Eh
Two Electron Energy	469.42395474	Eh
Potential Energy	-912.63679302	Eh
Kinetic Energy	454.95895571	Eh
Virial Ratio	2.00597610

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12464	0.16307	-0.96157
y	-0.32788	-0.03018	-0.35806
z	0.66076	0.00419	0.66495
μ [Debye]			3.10783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67783731	Eh
Dispersion correction	-0.00594611	Eh
Final Single Point Energy	-457.63645427	Eh
Nuclear Repulsion	298.68293278	Eh

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