Demeton-S-methyl_CONF95_water

Title:	Demeton-S-methyl_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385252
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Demeton-S-methyl_CONF95_water
S	0.490503	0.938428	0.643303
S	-3.209067	-0.885042	-1.021263
P	1.898683	-0.486721	0.104425
O	2.994607	-0.300905	1.247633
O	2.664643	0.023379	-1.192325
O	1.362252	-1.851055	-0.112987
C	-0.885716	0.518318	-0.501303
C	-1.807097	-0.534191	0.081367
C	-4.535468	0.084569	-0.245427
C	-4.334251	1.585774	-0.276038
C	2.748596	-0.759120	2.585248
C	3.299821	1.304626	-1.270787
H	-0.476164	0.214448	-1.463427
H	-1.406973	1.461565	-0.656299
H	-2.195881	-0.224019	1.052299
H	-1.268136	-1.468543	0.230724
H	-5.435735	-0.190578	-0.798095
H	-4.672465	-0.269232	0.777868
H	-4.208065	1.949502	-1.295336
H	-5.203317	2.085238	0.156123
H	-3.464294	1.890208	0.306071
H	3.710651	-0.791639	3.089098
H	2.309282	-1.756050	2.590121
H	2.090917	-0.069641	3.114441
H	4.234244	1.309377	-0.711108
H	2.649717	2.097710	-0.898745
H	3.510130	1.487767	-2.321176

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.074707
S1	C7	1.838639
S2	C9	1.816977
S2	C8	1.817803
P3	O4	1.594522
P3	O6	1.482037
P3	O5	1.590112
O4	C11	1.435164
O5	C12	1.432202
C7	H13	1.088923
C7	H14	1.088783
C7	C8	1.515329
C8	H16	1.088945
C8	H15	1.090903
C9	C10	1.514940
C9	H17	1.091617
C9	H18	1.091364
C10	H21	1.090117
C10	H20	1.091560
C10	H19	1.089582
C11	H24	1.089940
C11	H22	1.086495
C11	H23	1.089445
C12	H26	1.090886
C12	H27	1.086779
C12	H25	1.089224

Solvation input


CPCM Dielectric	-0.03145574Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1601.28114379	Eh
Nuclear Repulsion	1125.28164969	Eh
Electronic Energy	-2726.56279349	Eh
One Electron Energy	-4443.73117751	Eh
Two Electron Energy	1717.16838403	Eh
Potential Energy	-3198.28613299	Eh
Kinetic Energy	1597.00498919	Eh
Virial Ratio	2.00267761
Dispersion correction	-0.010241281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.18161	11.10518	-0.07643
y	8.40542	-5.94716	2.45826
z	3.01481	-1.72320	1.29161
μ [Debye]			7.06105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28114379	Eh
Final Single Point Energy	-1601.29138507
CPCM Dielectric	-0.03145574	Eh
Nuclear Repulsion	1125.28164969	Eh
Dispersion correction	-0.010241281	Eh

Report data

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