H_H2O_5_d_OptFreq

Title:	H_H2O_5_d_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261464
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	H11O5
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

16
H_H2O_5_d_OptFreq
O	-0.084452	0.671993	2.037692
H	0.221268	0.773962	2.944847
H	-0.437236	1.582041	1.632541
H	-0.734624	-0.168171	1.936808
O	-1.517093	-1.304669	1.862715
H	-1.160895	-2.132230	1.462612
H	-2.457643	-1.256557	1.679171
O	-0.903086	2.748289	1.005580
H	-0.332822	3.237470	0.368509
H	-1.468983	3.382257	1.451076
O	-0.509510	-3.559668	0.864445
H	-0.346112	-3.798751	-0.050715
H	-0.428012	-4.367090	1.377710
O	0.634761	4.039908	-0.755474
H	1.379865	4.619220	-0.580049
H	0.401751	4.166145	-1.678306

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	1.067135
O1	H3	1.056783
O1	H2	0.962701
O5	H6	0.985808
O5	H7	0.959499
O8	H9	0.985068
O8	H10	0.959490
O11	H13	0.960215
O11	H12	0.959884
O14	H16	0.960129
O14	H15	0.959977

Total SCF energy

	Value	Units
Total Energy	-382.77941791	Eh
Nuclear Repulsion	194.91589974	Eh
Electronic Energy	-577.69531765	Eh
One Electron Energy	-905.14657712	Eh
Two Electron Energy	327.45125947	Eh
Potential Energy	-763.80162105	Eh
Kinetic Energy	381.02220314	Eh
Virial Ratio	2.00461184
Dispersion correction	-0.008127245	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10603	0.06792	-0.03810
y	0.26951	-0.03468	0.23483
z	-0.40228	0.40151	-0.00077
μ [Debye]			0.60471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-382.77941791	Eh
Nuclear Repulsion	194.91589974	Eh
Zero point vibrational energy	0.1319996	Eh
Dispersion correction	-0.008127245	Eh

Report data

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