Demeton-S-methyl_CONF311_water

Title:	Demeton-S-methyl_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385277
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_CONF311_water
S	0.018180	1.081553	0.451590
S	-2.328605	-0.718698	-1.286783
P	1.696801	-0.099834	0.718645
O	2.737665	0.952541	1.307450
O	2.310713	-0.341597	-0.740434
O	1.464134	-1.330145	1.515218
C	-1.274832	0.042924	1.214239
C	-1.744579	-1.126702	0.372854
C	-3.745159	0.353936	-0.907172
C	-4.514724	0.643074	-2.182382
C	4.094222	0.553699	1.568676
C	1.649985	-1.228895	-1.648327
H	-2.090362	0.739441	1.408688
H	-0.927135	-0.309872	2.184431
H	-2.541309	-1.634209	0.922589
H	-0.943045	-1.854296	0.239475
H	-4.383309	-0.147691	-0.177508
H	-3.396205	1.286001	-0.461106
H	-4.923281	-0.267625	-2.619779
H	-5.346399	1.314961	-1.970016
H	-3.884646	1.125473	-2.930314
H	4.135440	-0.388442	2.115097
H	4.536951	1.334923	2.179917
H	4.657453	0.461643	0.640909
H	1.553496	-2.230979	-1.230814
H	2.261336	-1.277169	-2.545678
H	0.661494	-0.848609	-1.913711

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	2.069967
S1	C7	1.825449
S2	C8	1.806087
S2	C9	1.816941
P3	O5	1.601327
P3	O4	1.592979
P3	O6	1.484024
O4	C11	1.437902
O5	C12	1.431129
C7	H14	1.089326
C7	H13	1.089970
C7	C8	1.515459
C8	H16	1.090706
C8	H15	1.092955
C9	H18	1.090637
C9	C10	1.517232
C9	H17	1.091455
C10	H21	1.090463
C10	H20	1.090053
C10	H19	1.089774
C11	H23	1.086248
C11	H24	1.089245
C11	H22	1.089910
C12	H25	1.089862
C12	H26	1.086885
C12	H27	1.091861

Solvation input


CPCM Dielectric	-0.02784559Eh
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	-1601.27971151	Eh
Nuclear Repulsion	1151.54513015	Eh
Electronic Energy	-2752.82484166	Eh
One Electron Energy	-4496.59987377	Eh
Two Electron Energy	1743.77503211	Eh
Potential Energy	-3198.29797726	Eh
Kinetic Energy	1597.01826576	Eh
Virial Ratio	2.00266838
Dispersion correction	-0.010776832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.63865	11.06069	-0.57796
y	-1.61349	1.97005	0.35655
z	-4.80823	4.67381	-0.13442
μ [Debye]			1.75961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27971151	Eh
Final Single Point Energy	-1601.29048834
CPCM Dielectric	-0.02784559	Eh
Nuclear Repulsion	1151.54513015	Eh
Dispersion correction	-0.010776832	Eh

Report data

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