Demeton-S-methyl_CONF6_gas

Title:	Demeton-S-methyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385396
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_CONF6_gas
S	0.548329	1.360993	0.820246
S	-1.772168	0.486159	-1.574659
P	1.183590	-0.608953	0.511056
O	2.721496	-0.483062	0.949059
O	1.336692	-0.888659	-1.043057
O	0.359472	-1.613209	1.203423
C	-1.235286	1.126884	1.113840
C	-2.094361	1.464104	-0.092769
C	-2.366331	-1.158508	-1.084912
C	-3.870477	-1.237852	-0.904080
C	3.054587	-0.393458	2.329216
C	1.897443	0.043409	-1.954885
H	-1.487400	1.796607	1.938170
H	-1.399310	0.110025	1.468210
H	-1.928080	2.499424	-0.394399
H	-3.147781	1.389169	0.188665
H	-2.045296	-1.808103	-1.900812
H	-1.829530	-1.502789	-0.200623
H	-4.216026	-0.613355	-0.079549
H	-4.392983	-0.920022	-1.805461
H	-4.171406	-2.261995	-0.677675
H	4.139233	-0.430046	2.397533
H	2.632433	-1.225390	2.893815
H	2.701401	0.545133	2.760857
H	1.333248	0.976479	-1.954784
H	1.832663	-0.406496	-2.942324
H	2.944771	0.244958	-1.725155

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	1.822714
S1	P3	2.092807
S2	C8	1.804490
S2	C9	1.815988
P3	O6	1.472098
P3	O5	1.586488
P3	O4	1.604011
O4	C11	1.422607
O5	C12	1.419374
C7	H14	1.089259
C7	H13	1.091609
C7	C8	1.519089
C8	H16	1.092938
C8	H15	1.091108
C9	C10	1.517053
C9	H17	1.091206
C9	H18	1.090253
C10	H19	1.090528
C10	H21	1.091186
C10	H20	1.089273
C11	H24	1.091791
C11	H22	1.087411
C11	H23	1.090457
C12	H26	1.087036
C12	H27	1.091006
C12	H25	1.090383

Total SCF energy

	Value	Units
Total Energy	-1601.27014873	Eh
Nuclear Repulsion	1194.84583524	Eh
Electronic Energy	-2796.11598397	Eh
One Electron Energy	-4582.78948132	Eh
Two Electron Energy	1786.67349735	Eh
Potential Energy	-3198.33589145	Eh
Kinetic Energy	1597.06574273	Eh
Virial Ratio	2.00263258
Dispersion correction	-0.011905625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63654	9.74520	0.10866
y	-0.43834	1.22809	0.78974
z	-0.57729	0.80118	0.22389
μ [Debye]			2.10468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1601.27014873	Eh
Final Single Point Energy	-1601.28205435
Nuclear Repulsion	1194.84583524	Eh
Dispersion correction	-0.011905625	Eh

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