H_H2O_4_a_OptFreq

Title:	H_H2O_4_a_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261470
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	H9O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

13
H_H2O_4_a_OptFreq
O	0.200052	0.333080	0.066168
H	1.192220	0.345561	0.253683
H	-0.243703	1.232977	0.180272
H	-0.288828	-0.419491	0.529034
O	-0.986839	-1.647206	1.172000
H	-1.341176	-2.367662	0.643474
H	-1.448876	-1.660147	2.014309
O	-1.009208	2.577483	0.291371
H	-0.842992	3.273356	0.932665
H	-1.432921	2.987223	-0.467934
O	2.729383	0.427355	0.447800
H	3.211139	0.220079	1.252837
H	3.340869	0.314111	-0.285188

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	H3	1.009828
O1	H2	1.009809
O1	H4	1.009758
O5	H6	0.961224
O5	H7	0.960797
O8	H10	0.961230
O8	H9	0.960794
O11	H13	0.961255
O11	H12	0.960800

Total SCF energy

	Value	Units
Total Energy	-306.27088240	Eh
Nuclear Repulsion	145.72383818	Eh
Electronic Energy	-451.99472058	Eh
One Electron Energy	-702.05182245	Eh
Two Electron Energy	250.05710187	Eh
Potential Energy	-611.65074564	Eh
Kinetic Energy	305.37986324	Eh
Virial Ratio	2.00291774
Dispersion correction	-0.006452939	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03744	-0.01283	0.02461
y	0.10007	-0.03395	0.06611
z	0.49593	-0.16815	0.32777
μ [Debye]			0.85221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-306.2708824	Eh
Final Single Point Energy	-306.31780958
Nuclear Repulsion	145.72383818	Eh
Zero point vibrational energy	0.10871238	Eh
Dispersion correction	-0.006452939	Eh


Total enthalpy	-306.15868671	Eh
Final Gibbs free energy	-306.19798904	Eh

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