Demeton-S-methyl_CONF99_water

Title:	Demeton-S-methyl_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385249
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_CONF99_water
S	0.738674	1.418453	1.092812
S	-3.190389	0.662628	-0.830223
P	1.577023	-0.321502	0.346756
O	3.018783	-0.360022	1.031349
O	1.953859	0.052902	-1.155648
O	0.743507	-1.537746	0.514861
C	-1.039750	1.049675	0.840640
C	-1.468420	1.186094	-0.607624
C	-2.934990	-1.130388	-1.020379
C	-4.268094	-1.851374	-0.986207
C	3.153451	-0.769432	2.398240
C	2.431983	-0.967129	-2.047203
H	-1.560512	1.775082	1.465103
H	-1.247028	0.060902	1.244780
H	-0.845145	0.592619	-1.277595
H	-1.391604	2.223676	-0.931993
H	-2.424077	-1.311999	-1.967120
H	-2.285523	-1.487783	-0.219672
H	-4.115887	-2.919949	-1.139829
H	-4.769581	-1.719427	-0.027647
H	-4.937792	-1.498386	-1.771120
H	2.703352	-1.747280	2.567536
H	2.698567	-0.040984	3.070504
H	4.218346	-0.827388	2.606057
H	2.561659	-0.495172	-3.017225
H	1.712437	-1.779735	-2.140442
H	3.390332	-1.364434	-1.713272

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	2.070476
S1	C7	1.833679
S2	C9	1.821070
S2	C8	1.813490
P3	O4	1.596503
P3	O5	1.593550
P3	O6	1.484001
O4	C11	1.433228
O5	C12	1.436641
C7	H14	1.088102
C7	H13	1.089662
C7	C8	1.516521
C8	H15	1.090663
C8	H16	1.089813
C9	C10	1.515967
C9	H17	1.091024
C9	H18	1.091178
C10	H20	1.089833
C10	H19	1.090238
C10	H21	1.090497
C11	H23	1.090640
C11	H24	1.086530
C11	H22	1.089696
C12	H27	1.089860
C12	H26	1.089389
C12	H25	1.086509

Solvation input


CPCM Dielectric	-0.02573293Eh
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	-1601.28164724	Eh
Nuclear Repulsion	1139.77721424	Eh
Electronic Energy	-2741.05886148	Eh
One Electron Energy	-4472.89109214	Eh
Two Electron Energy	1731.83223066	Eh
Potential Energy	-3198.29668888	Eh
Kinetic Energy	1597.01504163	Eh
Virial Ratio	2.00267161
Dispersion correction	-0.010411940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.48855	8.49518	1.00663
y	-8.93436	8.66151	-0.27285
z	-3.65090	3.65132	0.00042
μ [Debye]			2.65097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.28164724	Eh
Final Single Point Energy	-1601.29205918
CPCM Dielectric	-0.02573293	Eh
Nuclear Repulsion	1139.77721424	Eh
Dispersion correction	-0.010411940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License