/6H2O/6Agua-solo/gas CONF21_orca

Title:	/6H2O/6Agua-solo/gas CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499034
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 CONF21_orca
O	-0.638278	-1.660694	0.894640
H	-0.882221	-1.699756	-0.050643
H	-1.032583	-0.830614	1.214719
H	1.684079	0.553672	0.545384
H	-0.815797	-0.384246	-1.862793
H	2.319249	-1.310000	1.578588
O	-1.388156	1.048396	1.417454
H	-0.487487	1.392418	1.429724
O	-0.469979	1.362560	-1.568519
H	-0.396138	2.020541	-2.260290
H	-1.700913	1.278769	0.537335
H	0.296070	1.482926	-0.968606
O	-0.933684	-1.352183	-1.853193
H	-0.117993	-1.709136	-2.208414
O	1.399923	1.495594	0.378379
H	2.182947	2.044290	0.432134
O	1.890365	-1.033171	0.767329
H	0.946585	-1.360981	0.834135

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	0.973119
O1	H2	0.977033
H4	O15	0.997924
H5	O13	0.975137
H6	O17	0.958497
O7	H8	0.964213
O7	H11	0.962028
O9	H10	0.957569
O9	H12	0.980416
O13	H14	0.958618
O15	H16	0.957645
O17	H18	1.001321

Total SCF energy

	Value	Units
Total Energy	-457.67756978	Eh
Nuclear Repulsion	300.56377280	Eh
Electronic Energy	-758.24134258	Eh
One Electron Energy	-1229.55544111	Eh
Two Electron Energy	471.31409853	Eh
Potential Energy	-912.64090364	Eh
Kinetic Energy	454.96333387	Eh
Virial Ratio	2.00596583

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89397	-0.26747	1.62649
y	1.46236	-0.12320	1.33916
z	-0.70826	0.08347	-0.62479
μ [Debye]			5.58571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67756978	Eh
Dispersion correction	-0.00601964	Eh
Final Single Point Energy	-457.63656459	Eh
Nuclear Repulsion	300.5637728	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF21_orca
O	-0.636939	-1.660336	0.894058
H	-0.882750	-1.699989	-0.050721
H	-1.033190	-0.831348	1.214750
H	1.684209	0.554930	0.546345
H	-0.816569	-0.384412	-1.864143
H	2.317327	-1.308971	1.581150
O	-1.389752	1.046032	1.417030
H	-0.489935	1.392525	1.432988
O	-0.468869	1.361973	-1.567820
H	-0.396312	2.020750	-2.258771
H	-1.700024	1.278039	0.536809
H	0.297698	1.481726	-0.968344
O	-0.934599	-1.352022	-1.853135
H	-0.119903	-1.709228	-2.210314
O	1.401159	1.497399	0.379451
H	2.186500	2.043863	0.426940
O	1.890801	-1.031659	0.768774
H	0.947137	-1.360887	0.832316

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	0.973180
O1	H2	0.977038
H4	O15	0.998108
H5	O13	0.974844
H6	O17	0.958531
O7	H8	0.964356
O7	H11	0.961709
O9	H10	0.957426
O9	H12	0.980478
O13	H14	0.958594
O15	H16	0.957935
O17	H18	1.001464

Total SCF energy

	Value	Units
Total Energy	-457.67754646	Eh
Nuclear Repulsion	300.55397197	Eh
Electronic Energy	-758.23151843	Eh
One Electron Energy	-1229.53943495	Eh
Two Electron Energy	471.30791651	Eh
Potential Energy	-912.64078430	Eh
Kinetic Energy	454.96323784	Eh
Virial Ratio	2.00596600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88995	-0.26921	1.62074
y	1.46015	-0.12340	1.33675
z	-0.71393	0.08487	-0.62906
μ [Debye]			5.57425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67754646	Eh
Dispersion correction	-0.00601833	Eh
Final Single Point Energy	-457.63655802	Eh
Nuclear Repulsion	300.55397197	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF21_orca
O	-0.635852	-1.660822	0.892199
H	-0.881638	-1.700142	-0.052572
H	-1.032781	-0.832006	1.212883
H	1.684650	0.557165	0.550093
H	-0.818335	-0.385210	-1.864959
H	2.315573	-1.305740	1.584726
O	-1.393646	1.042950	1.417116
H	-0.494617	1.391281	1.439615
O	-0.466379	1.360593	-1.566919
H	-0.396652	2.021822	-2.255629
H	-1.697631	1.274757	0.534862
H	0.299299	1.481360	-0.966365
O	-0.937828	-1.352360	-1.855391
H	-0.124078	-1.709854	-2.214354
O	1.404770	1.500140	0.379371
H	2.194224	2.042117	0.416455
O	1.890494	-1.029520	0.771160
H	0.946418	-1.358144	0.835068

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	0.973307
O1	H2	0.977010
H4	O15	0.998339
H5	O13	0.974551
H6	O17	0.958582
O7	H8	0.964414
O7	H11	0.961516
O9	H10	0.957292
O9	H12	0.980567
O13	H14	0.958564
O15	H16	0.958307
O17	H18	1.001677

Total SCF energy

	Value	Units
Total Energy	-457.67748968	Eh
Nuclear Repulsion	300.47322565	Eh
Electronic Energy	-758.15071534	Eh
One Electron Energy	-1229.37455878	Eh
Two Electron Energy	471.22384344	Eh
Potential Energy	-912.64083633	Eh
Kinetic Energy	454.96334665	Eh
Virial Ratio	2.00596563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89055	-0.27296	1.61759
y	1.46116	-0.12480	1.33636
z	-0.71188	0.08486	-0.62702
μ [Debye]			5.56625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67748968	Eh
Dispersion correction	-0.00601542	Eh
Final Single Point Energy	-457.63656126	Eh
Nuclear Repulsion	300.47322565	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF21_orca
O	-0.635064	-1.661667	0.890619
H	-0.879432	-1.701532	-0.054516
H	-1.032801	-0.832823	1.210310
H	1.687496	0.558422	0.546908
H	-0.819372	-0.385689	-1.864910
H	2.312135	-1.301914	1.590889
O	-1.395462	1.040552	1.416595
H	-0.498220	1.392351	1.444763
O	-0.464853	1.359929	-1.564016
H	-0.397132	2.023066	-2.251220
H	-1.695224	1.271755	0.532358
H	0.301159	1.480681	-0.963759
O	-0.941339	-1.352697	-1.857623
H	-0.128757	-1.711273	-2.218221
O	1.407467	1.501925	0.380009
H	2.198935	2.041289	0.408628
O	1.890299	-1.027159	0.775121
H	0.946150	-1.356829	0.835420

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	0.973334
O1	H2	0.977029
H4	O15	0.998233
H5	O13	0.974697
H6	O17	0.958600
O7	H8	0.964157
O7	H11	0.961866
O9	H10	0.957385
O9	H12	0.980645
O13	H14	0.958591
O15	H16	0.958204
O17	H18	1.001866

Total SCF energy

	Value	Units
Total Energy	-457.67746971	Eh
Nuclear Repulsion	300.43323965	Eh
Electronic Energy	-758.11070936	Eh
One Electron Energy	-1229.29311263	Eh
Two Electron Energy	471.18240327	Eh
Potential Energy	-912.64023807	Eh
Kinetic Energy	454.96276837	Eh
Virial Ratio	2.00596686

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89182	-0.27538	1.61644
y	1.46140	-0.12507	1.33634
z	-0.71979	0.08719	-0.63261
μ [Debye]			5.56814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67746971	Eh
Dispersion correction	-0.00601398	Eh
Final Single Point Energy	-457.63656556	Eh
Nuclear Repulsion	300.43323965	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF21_orca
O	-0.635064	-1.661667	0.890619
H	-0.879432	-1.701532	-0.054516
H	-1.032801	-0.832823	1.210310
H	1.687496	0.558422	0.546908
H	-0.819372	-0.385689	-1.864910
H	2.312135	-1.301914	1.590889
O	-1.395462	1.040552	1.416595
H	-0.498220	1.392351	1.444763
O	-0.464853	1.359929	-1.564016
H	-0.397132	2.023066	-2.251220
H	-1.695224	1.271755	0.532358
H	0.301159	1.480681	-0.963759
O	-0.941339	-1.352697	-1.857623
H	-0.128757	-1.711273	-2.218221
O	1.407467	1.501925	0.380009
H	2.198935	2.041289	0.408628
O	1.890299	-1.027159	0.775121
H	0.946150	-1.356829	0.835420

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	0.973334
O1	H2	0.977029
H4	O15	0.998233
H5	O13	0.974697
H6	O17	0.958600
O7	H8	0.964157
O7	H11	0.961866
O9	H10	0.957385
O9	H12	0.980645
O13	H14	0.958591
O15	H16	0.958204
O17	H18	1.001866

Total SCF energy

	Value	Units
Total Energy	-457.67746332	Eh
Nuclear Repulsion	300.43323965	Eh
Electronic Energy	-758.11070298	Eh
One Electron Energy	-1229.29278493	Eh
Two Electron Energy	471.18208195	Eh
Potential Energy	-912.63983907	Eh
Kinetic Energy	454.96237575	Eh
Virial Ratio	2.00596772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.89182	-0.27547	1.61635
y	1.46140	-0.12505	1.33636
z	-0.71979	0.08729	-0.63251
μ [Debye]			5.56793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67746332	Eh
Dispersion correction	-0.00601398	Eh
Final Single Point Energy	-457.63655917	Eh
Nuclear Repulsion	300.43323965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License