Demeton-S-methyl_CONF223_gas

Title:	Demeton-S-methyl_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385413
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_CONF223_gas
S	0.543179	1.404578	-0.212905
S	-3.168209	-1.035228	-0.076306
P	1.855810	-0.171427	0.096579
O	1.879072	-0.320501	1.687254
O	3.290301	0.498168	-0.156671
O	1.550967	-1.387396	-0.679665
C	-0.939684	0.467518	-0.736593
C	-1.596000	-0.280167	0.408419
C	-4.252002	0.420903	-0.048576
C	-5.674161	-0.005606	-0.368455
C	2.652300	-1.363610	2.277631
C	3.752092	0.671473	-1.490924
H	-0.671022	-0.209399	-1.544546
H	-1.602280	1.232296	-1.142820
H	-1.749015	0.373362	1.269217
H	-0.957250	-1.101492	0.734115
H	-4.204447	0.882259	0.939911
H	-3.911459	1.159204	-0.776829
H	-6.044668	-0.724240	0.361844
H	-6.339249	0.857784	-0.357207
H	-5.737811	-0.463848	-1.354993
H	3.720749	-1.165881	2.179778
H	2.424081	-2.332850	1.832515
H	2.393988	-1.387618	3.333487
H	3.083526	1.321947	-2.059259
H	3.843535	-0.283695	-2.008605
H	4.730721	1.141870	-1.428664

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	2.074264
S1	C7	1.830632
S2	C8	1.810226
S2	C9	1.815405
P3	O5	1.603202
P3	O4	1.597814
P3	O6	1.474471
O4	C11	1.426360
O5	C12	1.422504
C7	H13	1.087743
C7	H14	1.090385
C7	C8	1.516851
C8	H15	1.091553
C8	H16	1.090254
C9	H17	1.091887
C9	H18	1.091517
C9	C10	1.518805
C10	H19	1.089517
C10	H21	1.089630
C10	H20	1.089913
C11	H22	1.090988
C11	H24	1.087260
C11	H23	1.090705
C12	H26	1.090276
C12	H27	1.087596
C12	H25	1.092292

Total SCF energy

	Value	Units
Total Energy	-1601.27041082	Eh
Nuclear Repulsion	1120.27914610	Eh
Electronic Energy	-2721.54955692	Eh
One Electron Energy	-4433.39291699	Eh
Two Electron Energy	1711.84336007	Eh
Potential Energy	-3198.33548060	Eh
Kinetic Energy	1597.06506978	Eh
Virial Ratio	2.00263317
Dispersion correction	-0.009742488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.64922	11.91709	0.26787
y	0.30251	0.44453	0.74704
z	-0.53252	0.74122	0.20871
μ [Debye]			2.08580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27041082	Eh
Final Single Point Energy	-1601.28015331
Nuclear Repulsion	1120.2791461	Eh
Dispersion correction	-0.009742488	Eh

Report data

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