Demeton-S-methyl_CONF303_water

Title:	Demeton-S-methyl_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385279
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_CONF303_water
S	0.443343	-0.050734	1.549920
S	-2.540845	-0.984910	0.025289
P	1.859517	-0.130839	0.048575
O	2.121082	1.357371	-0.460285
O	1.173804	-0.666763	-1.286124
O	3.027786	-0.895861	0.545149
C	-0.825260	1.082246	0.865777
C	-2.222769	0.508402	0.992886
C	-2.453781	-0.350720	-1.675216
C	-3.593733	0.572566	-2.055800
C	2.729464	2.306702	0.424999
C	0.774853	-2.043700	-1.355477
H	-0.593578	1.327185	-0.169225
H	-0.763690	2.008910	1.436126
H	-2.935027	1.289399	0.718736
H	-2.442347	0.245805	2.029085
H	-1.488613	0.130800	-1.837172
H	-2.460833	-1.243978	-2.302019
H	-4.557867	0.075103	-1.955951
H	-3.612138	1.472904	-1.441417
H	-3.484904	0.891413	-3.093932
H	3.712177	1.967881	0.752137
H	2.101946	2.491803	1.297580
H	2.838066	3.230685	-0.135530
H	1.632004	-2.706325	-1.237858
H	0.341633	-2.193588	-2.340451
H	0.024146	-2.270721	-0.598247

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	2.065430
S1	C7	1.833316
S2	C8	1.807594
S2	C9	1.817001
P3	O4	1.594404
P3	O6	1.482126
P3	O5	1.593373
O4	C11	1.433557
O5	C12	1.435245
C7	H13	1.088531
C7	C8	1.516076
C7	H14	1.089860
C8	H15	1.091983
C8	H16	1.091275
C9	H18	1.091257
C9	H17	1.090706
C9	C10	1.515517
C10	H21	1.091433
C10	H20	1.090144
C10	H19	1.089492
C11	H22	1.089745
C11	H24	1.086155
C11	H23	1.090614
C12	H25	1.089777
C12	H26	1.086425
C12	H27	1.090182

Solvation input


CPCM Dielectric	-0.03368948Eh
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	-1601.28244900	Eh
Nuclear Repulsion	1178.75512631	Eh
Electronic Energy	-2780.03757531	Eh
One Electron Energy	-4550.33479583	Eh
Two Electron Energy	1770.29722052	Eh
Potential Energy	-3198.30390559	Eh
Kinetic Energy	1597.02145658	Eh
Virial Ratio	2.00266809
Dispersion correction	-0.012407531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.19218	11.31393	-1.87825
y	6.95121	-4.94839	2.00282
z	-7.87418	7.19966	-0.67452
μ [Debye]			7.18664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.282449	Eh
Final Single Point Energy	-1601.29485654
CPCM Dielectric	-0.03368948	Eh
Nuclear Repulsion	1178.75512631	Eh
Dispersion correction	-0.012407531	Eh

Report data

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