H_H2O_4_b_OptFreq

Title:	H_H2O_4_b_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261469
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	H9O4
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

13
H_H2O_4_b_OptFreq
O	0.178310	0.180363	0.234844
H	1.067491	0.152934	0.601714
H	-0.175043	1.117344	0.274703
H	-0.559920	-0.676680	0.618279
O	-1.324268	-1.526382	0.999394
H	-0.935883	-2.428399	1.191729
H	-2.119617	-1.624804	0.466571
O	-0.819457	2.569570	0.253058
H	-0.813587	3.130755	-0.527047
H	-0.966449	3.142817	1.009826
O	-0.237440	-3.809874	1.586000
H	-0.361826	-4.217244	2.447609
H	0.011163	-4.512480	0.979579

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H4	1.194374
O1	H3	1.002188
O1	H2	0.962283
H4	O5	1.204770
O5	H6	1.000735
O5	H7	0.962376
O8	H9	0.961003
O8	H10	0.960685
O11	H12	0.961141
O11	H13	0.960836

Total SCF energy

	Value	Units
Total Energy	-306.30503883	Eh
Nuclear Repulsion	140.17144645	Eh
Electronic Energy	-446.47648528	Eh
One Electron Energy	-691.40724593	Eh
Two Electron Energy	244.93076064	Eh
Potential Energy	-611.43316037	Eh
Kinetic Energy	305.12812154	Eh
Virial Ratio	2.00385712
Dispersion correction	-0.006488520	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.08435	-0.01410	0.07024
y	-0.07924	0.02427	-0.05497
z	0.12153	-0.07066	0.05087
μ [Debye]			0.26100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-306.30503883	Eh
Final Single Point Energy	-306.31192888
Nuclear Repulsion	140.17144645	Eh
Zero point vibrational energy	0.10683233	Eh
Dispersion correction	-0.006488520	Eh


Total enthalpy	-306.19398035	Eh
Final Gibbs free energy	-306.23912014	Eh

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