Demeton-S-methyl_CONF157_water

Title:	Demeton-S-methyl_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385301
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_CONF157_water
S	0.636728	1.440569	0.870310
S	-3.132211	0.727555	-1.383923
P	1.489525	-0.415010	0.501308
O	2.368292	-0.621804	1.811160
O	2.630008	-0.187601	-0.596206
O	0.509578	-1.480365	0.172167
C	-1.121781	1.085845	0.487005
C	-1.402140	1.111902	-1.001354
C	-3.169268	-1.073411	-1.094343
C	-3.806113	-1.471497	0.222614
C	3.206591	-1.784982	1.937671
C	2.272265	0.039899	-1.963544
H	-1.675554	1.873429	0.997258
H	-1.393371	0.140195	0.949186
H	-0.760711	0.417793	-1.545339
H	-1.214341	2.108924	-1.402072
H	-3.720912	-1.511767	-1.926515
H	-2.145444	-1.443416	-1.166550
H	-3.820331	-2.558805	0.317336
H	-3.260279	-1.069649	1.075380
H	-4.835453	-1.120392	0.288227
H	4.088764	-1.697604	1.305044
H	2.664167	-2.695485	1.684707
H	3.514753	-1.834798	2.977905
H	1.659143	-0.770333	-2.356779
H	3.199365	0.089109	-2.528178
H	1.739060	0.985416	-2.074035

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	2.075235
S1	C7	1.834422
S2	C8	1.813071
S2	C9	1.824475
P3	O4	1.590820
P3	O5	1.599048
P3	O6	1.484457
O4	C11	1.439352
O5	C12	1.431555
C7	H14	1.087026
C7	H13	1.089638
C7	C8	1.514758
C8	H15	1.090476
C8	H16	1.090824
C9	C10	1.516054
C9	H18	1.091024
C9	H17	1.090402
C10	H20	1.089324
C10	H19	1.091519
C10	H21	1.089551
C11	H23	1.089601
C11	H24	1.086063
C11	H22	1.089073
C12	H26	1.086622
C12	H27	1.091109
C12	H25	1.089508

Solvation input


CPCM Dielectric	-0.02600911Eh
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	-1601.28008530	Eh
Nuclear Repulsion	1147.24674214	Eh
Electronic Energy	-2748.52682744	Eh
One Electron Energy	-4487.72102435	Eh
Two Electron Energy	1739.19419691	Eh
Potential Energy	-3198.29628867	Eh
Kinetic Energy	1597.01620337	Eh
Virial Ratio	2.00266991
Dispersion correction	-0.011337907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.76713	7.78647	1.01934
y	-7.43562	7.25839	-0.17723
z	-3.65583	3.29412	-0.36170
μ [Debye]			2.78589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.2800853	Eh
Final Single Point Energy	-1601.2914232
CPCM Dielectric	-0.02600911	Eh
Nuclear Repulsion	1147.24674214	Eh
Dispersion correction	-0.011337907	Eh

Report data

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