/6H2O/6Agua-solo/gas CONF28_orca

Title:	/6H2O/6Agua-solo/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499048
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 CONF28_orca
O	-0.206183	-1.894831	0.117279
H	-1.072853	-1.413562	0.031574
H	-0.407742	-2.783841	0.411720
H	1.425797	0.624024	-1.230718
H	0.932805	-1.108011	-2.678880
H	-2.029103	0.422855	0.284593
O	-1.147604	1.734702	0.810062
H	-0.520364	1.978535	0.117752
O	0.912272	0.201550	1.940105
H	1.435044	0.623776	1.247372
H	-0.564815	1.303813	1.464752
H	0.628389	-0.630356	1.538472
O	1.409230	-0.993036	-1.855152
H	0.880504	-1.456915	-1.172639
O	1.388396	1.477016	-0.747390
H	2.145568	1.984241	-1.042170
O	-2.380318	-0.447452	-0.041291
H	-2.771878	-0.270868	-0.898089

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	0.957946
O1	H2	0.995029
H4	O15	0.981122
H5	O13	0.958503
H6	O17	0.993472
O7	H11	0.976692
O7	H8	0.965493
O9	H12	0.966419
O9	H10	0.965114
O13	H14	0.980081
O15	H16	0.957853
O17	H18	0.958438

Total SCF energy

	Value	Units
Total Energy	-457.67801665	Eh
Nuclear Repulsion	298.60395922	Eh
Electronic Energy	-756.28197586	Eh
One Electron Energy	-1225.57965017	Eh
Two Electron Energy	469.29767430	Eh
Potential Energy	-912.63459062	Eh
Kinetic Energy	454.95657397	Eh
Virial Ratio	2.00598176

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10801	-0.10651	0.00151
y	-0.73432	0.01374	-0.72058
z	-1.97560	0.24006	-1.73554
μ [Debye]			4.77651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67801665	Eh
Dispersion correction	-0.00592536	Eh
Final Single Point Energy	-457.6364914	Eh
Nuclear Repulsion	298.60395922	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF28_orca
O	-0.208612	-1.896918	0.117650
H	-1.074275	-1.414562	0.022651
H	-0.411578	-2.786823	0.410343
H	1.428511	0.624135	-1.228913
H	0.935812	-1.106823	-2.676285
H	-2.029496	0.422525	0.285583
O	-1.147879	1.734598	0.809116
H	-0.520009	1.976206	0.116114
O	0.916113	0.204401	1.937765
H	1.435821	0.623239	1.240859
H	-0.565402	1.306324	1.465140
H	0.629246	-0.627594	1.539018
O	1.411721	-0.992699	-1.852722
H	0.881931	-1.457608	-1.172303
O	1.388547	1.478638	-0.748301
H	2.147792	1.985230	-1.037675
O	-2.382303	-0.448146	-0.038217
H	-2.778795	-0.272488	-0.892487

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	0.958538
O1	H2	0.995522
H4	O15	0.981204
H5	O13	0.958003
H6	O17	0.993674
O7	H11	0.976251
O7	H8	0.965840
O9	H12	0.966182
O9	H10	0.964987
O13	H14	0.979688
O15	H16	0.957510
O17	H18	0.958039

Total SCF energy

	Value	Units
Total Energy	-457.67799473	Eh
Nuclear Repulsion	298.53859276	Eh
Electronic Energy	-756.21658749	Eh
One Electron Energy	-1225.44732932	Eh
Two Electron Energy	469.23074184	Eh
Potential Energy	-912.63510226	Eh
Kinetic Energy	454.95710753	Eh
Virial Ratio	2.00598054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10353	-0.10550	-0.00197
y	-0.73913	0.01731	-0.72182
z	-1.97980	0.23922	-1.74058
μ [Debye]			4.78955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67799473	Eh
Dispersion correction	-0.00592324	Eh
Final Single Point Energy	-457.63649337	Eh
Nuclear Repulsion	298.53859276	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF28_orca
O	-0.208612	-1.896918	0.117650
H	-1.074275	-1.414562	0.022651
H	-0.411578	-2.786823	0.410343
H	1.428511	0.624135	-1.228913
H	0.935812	-1.106823	-2.676285
H	-2.029496	0.422525	0.285583
O	-1.147879	1.734598	0.809116
H	-0.520009	1.976206	0.116114
O	0.916113	0.204401	1.937765
H	1.435821	0.623239	1.240859
H	-0.565402	1.306324	1.465140
H	0.629246	-0.627594	1.539018
O	1.411721	-0.992699	-1.852722
H	0.881931	-1.457608	-1.172303
O	1.388547	1.478638	-0.748301
H	2.147792	1.985230	-1.037675
O	-2.382303	-0.448146	-0.038217
H	-2.778795	-0.272488	-0.892487

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	0.958538
O1	H2	0.995522
H4	O15	0.981204
H5	O13	0.958003
H6	O17	0.993674
O7	H11	0.976251
O7	H8	0.965840
O9	H12	0.966182
O9	H10	0.964987
O13	H14	0.979688
O15	H16	0.957510
O17	H18	0.958039

Total SCF energy

	Value	Units
Total Energy	-457.67799556	Eh
Nuclear Repulsion	298.53859276	Eh
Electronic Energy	-756.21658831	Eh
One Electron Energy	-1225.44735738	Eh
Two Electron Energy	469.23076907	Eh
Potential Energy	-912.63515906	Eh
Kinetic Energy	454.95716350	Eh
Virial Ratio	2.00598041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10353	-0.10547	-0.00193
y	-0.73913	0.01734	-0.72179
z	-1.97980	0.23925	-1.74055
μ [Debye]			4.78944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67799556	Eh
Dispersion correction	-0.00592324	Eh
Final Single Point Energy	-457.6364942	Eh
Nuclear Repulsion	298.53859276	Eh

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