Demeton-S-methyl_CONF105_water

Title:	Demeton-S-methyl_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385307
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_CONF105_water
S	0.525273	1.132973	0.122959
S	-3.292743	-1.056168	-0.449307
P	1.913148	-0.397685	-0.127144
O	2.681443	-0.447537	1.270672
O	3.050227	0.135204	-1.101236
O	1.335977	-1.667205	-0.625901
C	-0.964303	0.419595	-0.675733
C	-1.740600	-0.460678	0.283535
C	-4.492366	0.128464	0.229982
C	-4.319107	1.559721	-0.236557
C	2.003932	-0.888405	2.454563
C	3.789226	1.337861	-0.862833
H	-0.675814	-0.113673	-1.578978
H	-1.546067	1.287959	-0.980752
H	-1.972137	0.071296	1.207474
H	-1.151138	-1.336189	0.555118
H	-5.464857	-0.257763	-0.080138
H	-4.461080	0.067543	1.318967
H	-5.127636	2.178249	0.157192
H	-3.382767	1.991871	0.116749
H	-4.339827	1.630233	-1.323720
H	1.231168	-0.177841	2.748514
H	2.751631	-0.948084	3.240687
H	1.556415	-1.871760	2.311645
H	4.447517	1.231015	-0.001950
H	3.125395	2.190572	-0.712077
H	4.389528	1.516836	-1.750674

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	2.081265
S1	C7	1.834572
S2	C9	1.817658
S2	C8	1.816814
P3	O4	1.595823
P3	O6	1.481069
P3	O5	1.589269
O4	C11	1.433521
O5	C12	1.431551
C7	H13	1.087866
C7	H14	1.088826
C7	C8	1.515821
C8	H16	1.089836
C8	H15	1.090994
C9	C10	1.515313
C9	H17	1.091368
C9	H18	1.091136
C10	H20	1.090097
C10	H19	1.091483
C10	H21	1.089644
C11	H22	1.090171
C11	H24	1.089809
C11	H23	1.086557
C12	H26	1.091107
C12	H27	1.086580
C12	H25	1.088982

Solvation input


CPCM Dielectric	-0.03130838Eh
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	-1601.28049052	Eh
Nuclear Repulsion	1128.53782276	Eh
Electronic Energy	-2729.81831328	Eh
One Electron Energy	-4450.15877180	Eh
Two Electron Energy	1720.34045852	Eh
Potential Energy	-3198.29285223	Eh
Kinetic Energy	1597.01236171	Eh
Virial Ratio	2.00267257
Dispersion correction	-0.010473772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.72581	11.53570	-0.19011
y	7.82740	-5.48650	2.34090
z	5.14151	-3.45908	1.68242
μ [Debye]			7.34333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28049052	Eh
Final Single Point Energy	-1601.29096429
CPCM Dielectric	-0.03130838	Eh
Nuclear Repulsion	1128.53782276	Eh
Dispersion correction	-0.010473772	Eh

Report data

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