Oxydemeton-methyl_CONF144_gas

Title:	Oxydemeton-methyl_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381909
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
Oxydemeton-methyl_CONF144_gas
S	-3.205427	-0.082806	0.794299
S	1.187505	-0.356493	1.445365
P	1.663631	0.403957	-0.425125
O	3.215017	0.050561	-0.607356
O	1.744320	1.978709	-0.176817
O	-3.436189	-1.308114	1.627017
O	0.760412	-0.050122	-1.502249
C	-1.454091	0.390371	1.037170
C	-0.550379	-0.819377	1.125026
C	-3.111674	-0.638721	-0.941955
C	-2.802031	0.478538	-1.921668
C	3.591393	-1.265337	-0.996716
C	2.093162	2.840954	-1.259391
H	-1.173044	1.067642	0.230674
H	-1.425176	0.957153	1.968977
H	-0.842004	-1.449793	1.963860
H	-0.581755	-1.426838	0.224344
H	-2.398370	-1.460873	-1.012800
H	-4.103819	-1.058978	-1.117718
H	-3.404943	1.367148	-1.729237
H	-1.749336	0.754170	-1.901100
H	-3.023948	0.150657	-2.936969
H	3.262304	-2.003194	-0.262048
H	4.677182	-1.281334	-1.048895
H	3.179384	-1.524999	-1.971887
H	1.905138	3.858164	-0.925442
H	1.487097	2.640015	-2.143969
H	3.148178	2.741373	-1.516312

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	O6	1.499350
S1	C10	1.825489
S1	C8	1.830317
S2	C9	1.826778
S2	P3	2.074539
P3	O4	1.601529
P3	O5	1.596249
P3	O7	1.477223
O4	C12	1.422971
O5	C13	1.427278
C8	C9	1.512582
C8	H14	1.090009
C8	H15	1.091028
C9	H17	1.086840
C9	H16	1.089088
C10	H18	1.090759
C10	H19	1.091724
C10	C11	1.517888
C11	H22	1.089766
C11	H21	1.088376
C11	H20	1.090945
C12	H23	1.092003
C12	H25	1.090016
C12	H24	1.087160
C13	H26	1.087010
C13	H28	1.090405
C13	H27	1.090949

Total SCF energy

	Value	Units
Total Energy	-1676.47932313	Eh
Nuclear Repulsion	1298.84952460	Eh
Electronic Energy	-2975.32884773	Eh
One Electron Energy	-4892.58059803	Eh
Two Electron Energy	1917.25175031	Eh
Potential Energy	-3348.41042460	Eh
Kinetic Energy	1671.93110147	Eh
Virial Ratio	2.00272034
Dispersion correction	-0.012723935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.13151	3.45003	1.31852
y	1.48193	-0.66794	0.81399
z	-11.13571	9.94233	-1.19338
μ [Debye]			4.97130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1676.47932313	Eh
Final Single Point Energy	-1676.49204706
Nuclear Repulsion	1298.8495246	Eh
Dispersion correction	-0.012723935	Eh

Report data

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