H_H2O_1_a_OptFreq

Title:	H_H2O_1_a_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261473
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	H3O
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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	H2	0.977843
O1	H3	0.977842
O1	H4	0.977841

Total SCF energy

	Value	Units
Total Energy	-76.75287160	Eh
Nuclear Repulsion	14.24209744	Eh
Electronic Energy	-90.99496905	Eh
One Electron Energy	-129.00362857	Eh
Two Electron Energy	38.00865952	Eh
Potential Energy	-153.31630451	Eh
Kinetic Energy	76.56343291	Eh
Virial Ratio	2.00247427
Dispersion correction	-0.001032415	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.10357	-0.00297	0.10060
y	0.08780	-0.00252	0.08529
z	0.62045	-0.01778	0.60266
μ [Debye]			1.56810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-76.7528716	Eh
Final Single Point Energy	-76.75558806
Nuclear Repulsion	14.24209744	Eh
Zero point vibrational energy	0.03463942	Eh
Dispersion correction	-0.001032415	Eh


Total enthalpy	-76.71372643	Eh
Final Gibbs free energy	-76.73560124	Eh

Report data

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