Demeton-S-methyl_CONF1_water

Title:	Demeton-S-methyl_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385311
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_CONF1_water
S	0.969977	1.526125	0.040307
S	-3.385596	0.677889	0.147395
P	1.402987	-0.496997	-0.181794
O	1.297093	-1.208377	1.235836
O	2.976750	-0.496636	-0.435088
O	0.548661	-1.188327	-1.175825
C	-0.813789	1.508043	-0.385247
C	-1.678504	0.913453	0.710151
C	-3.194879	-0.837864	-0.840586
C	-2.991245	-2.089730	-0.011314
C	1.991763	-0.752303	2.401135
C	3.521237	-0.029089	-1.677561
H	-0.924749	0.989816	-1.334919
H	-1.068773	2.554313	-0.551012
H	-1.714440	1.582699	1.570002
H	-1.291203	-0.039881	1.069994
H	-4.110411	-0.913101	-1.429188
H	-2.379383	-0.703260	-1.552568
H	-2.866277	-2.954618	-0.665143
H	-2.100509	-2.027189	0.614099
H	-3.846968	-2.278024	0.636016
H	3.049817	-1.004064	2.345166
H	1.545880	-1.261899	3.250861
H	1.879257	0.324046	2.539031
H	4.558325	-0.351500	-1.706148
H	3.482022	1.058559	-1.732575
H	2.991835	-0.455422	-2.529064

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	C7	1.833915
S1	P3	2.080829
S2	C8	1.812829
S2	C9	1.819337
P3	O5	1.594016
P3	O4	1.589638
P3	O6	1.481860
O4	C11	1.431255
O5	C12	1.434854
C7	C8	1.516959
C7	H14	1.089576
C7	H13	1.087542
C8	H16	1.090108
C8	H15	1.090195
C9	H18	1.090903
C9	C10	1.515364
C9	H17	1.091014
C10	H20	1.090167
C10	H21	1.089382
C10	H19	1.091394
C11	H22	1.089034
C11	H23	1.086524
C11	H24	1.090963
C12	H26	1.089744
C12	H25	1.086424
C12	H27	1.089534

Solvation input


CPCM Dielectric	-0.02763536Eh
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	-1601.28273590	Eh
Nuclear Repulsion	1161.50766884	Eh
Electronic Energy	-2762.79040474	Eh
One Electron Energy	-4516.31188498	Eh
Two Electron Energy	1753.52148024	Eh
Potential Energy	-3198.29080603	Eh
Kinetic Energy	1597.00807013	Eh
Virial Ratio	2.00267667
Dispersion correction	-0.011586801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86820	5.36270	1.49450
y	-4.11658	4.99819	0.88162
z	0.79932	-0.16547	0.63386
μ [Debye]			4.69549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.2827359	Eh
Final Single Point Energy	-1601.2943227
CPCM Dielectric	-0.02763536	Eh
Nuclear Repulsion	1161.50766884	Eh
Dispersion correction	-0.011586801	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License