Demeton-S-methyl_CONF88_gas

Title:	Demeton-S-methyl_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385389
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_CONF88_gas
S	0.841650	1.488677	0.577544
S	-3.336306	0.936298	-0.830016
P	1.530507	-0.458763	0.422444
O	2.131120	-0.738599	1.873826
O	2.879260	-0.307186	-0.432015
O	0.547556	-1.434414	-0.092561
C	-0.969738	1.202314	0.574589
C	-1.524437	1.060436	-0.829665
C	-3.585790	-0.857450	-0.960574
C	-3.113897	-1.668294	0.232329
C	2.679361	-2.021055	2.172758
C	2.795909	-0.124654	-1.839265
H	-1.386643	2.079853	1.068354
H	-1.206722	0.340207	1.193500
H	-1.102543	0.185546	-1.323984
H	-1.259430	1.934983	-1.425011
H	-4.663682	-0.965557	-1.095878
H	-3.116991	-1.210997	-1.880889
H	-3.549693	-1.293724	1.158039
H	-3.411798	-2.712068	0.117199
H	-2.028518	-1.654396	0.323846
H	1.985106	-2.822268	1.917104
H	2.865629	-2.040869	3.243549
H	3.621361	-2.178827	1.646172
H	3.810564	0.024964	-2.199986
H	2.200688	0.756197	-2.090370
H	2.364010	-0.997998	-2.328717

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	1.833886
S1	P3	2.071498
S2	C9	1.815715
S2	C8	1.816117
P3	O4	1.595479
P3	O5	1.603811
P3	O6	1.477605
O4	C11	1.426402
O5	C12	1.421484
C7	C8	1.516493
C7	H14	1.087401
C7	H13	1.089811
C8	H16	1.090641
C8	H15	1.089852
C9	C10	1.517619
C9	H17	1.091717
C9	H18	1.091672
C10	H21	1.089319
C10	H19	1.089569
C10	H20	1.091542
C11	H22	1.090546
C11	H23	1.087052
C11	H24	1.090664
C12	H25	1.087212
C12	H26	1.092355
C12	H27	1.090335

Total SCF energy

	Value	Units
Total Energy	-1601.27104730	Eh
Nuclear Repulsion	1146.77282387	Eh
Electronic Energy	-2748.04387117	Eh
One Electron Energy	-4486.42006848	Eh
Two Electron Energy	1738.37619730	Eh
Potential Energy	-3198.33188033	Eh
Kinetic Energy	1597.06083303	Eh
Virial Ratio	2.00263623
Dispersion correction	-0.011110603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17702	6.93435	0.75733
y	-8.70085	8.24271	-0.45814
z	-2.90018	2.77917	-0.12101
μ [Debye]			2.27074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.2710473	Eh
Final Single Point Energy	-1601.28215791
Nuclear Repulsion	1146.77282387	Eh
Dispersion correction	-0.011110603	Eh

Report data

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