Oxydemeton-methyl_CONF127_gas

Title:	Oxydemeton-methyl_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381910
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_CONF127_gas
S	-3.152853	-0.388317	0.230652
S	0.462995	0.068918	1.142192
P	1.647130	0.544860	-0.509573
O	2.687646	-0.672321	-0.493086
O	2.577563	1.767233	-0.102053
O	-3.427899	-0.194481	1.693180
O	0.887778	0.791896	-1.745016
C	-1.905987	0.873420	-0.223938
C	-0.941367	1.214215	0.891336
C	-2.179467	-1.924467	0.085001
C	-1.657123	-2.181253	-1.315461
C	2.297898	-1.946369	-0.994912
C	3.454564	1.738327	1.015593
H	-1.415307	0.611979	-1.159094
H	-2.510860	1.761630	-0.424082
H	-0.542671	2.217032	0.744705
H	-1.469255	1.211483	1.846670
H	-1.386438	-1.897414	0.830821
H	-2.891901	-2.695439	0.386226
H	-2.445960	-2.102626	-2.064646
H	-0.861414	-1.490118	-1.591116
H	-1.252561	-3.191600	-1.380304
H	2.012406	-1.886722	-2.045214
H	1.466758	-2.363177	-0.421898
H	3.157718	-2.603790	-0.894131
H	3.827761	2.750632	1.148731
H	4.295940	1.068277	0.839424
H	2.933420	1.430701	1.924682

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	C8	1.831204
S1	O6	1.500737
S1	C10	1.824404
S2	P3	2.087349
S2	C9	1.829444
P3	O5	1.589331
P3	O7	1.471041
P3	O4	1.601398
O4	C12	1.423703
O5	C13	1.420950
C8	C9	1.513430
C8	H14	1.087950
C8	H15	1.093090
C9	H16	1.089083
C9	H17	1.091484
C10	C11	1.516600
C10	H18	1.088979
C10	H19	1.092106
C11	H22	1.090264
C11	H20	1.090745
C11	H21	1.089406
C12	H25	1.087037
C12	H23	1.090045
C12	H24	1.092185
C13	H26	1.087089
C13	H28	1.092093
C13	H27	1.089916

Total SCF energy

	Value	Units
Total Energy	-1676.47676494	Eh
Nuclear Repulsion	1326.02915570	Eh
Electronic Energy	-3002.50592065	Eh
One Electron Energy	-4946.75655117	Eh
Two Electron Energy	1944.25063052	Eh
Potential Energy	-3348.41078633	Eh
Kinetic Energy	1671.93402138	Eh
Virial Ratio	2.00271706
Dispersion correction	-0.013715259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37661	0.05624	1.43286
y	-7.17382	6.52793	-0.64589
z	-2.19989	2.00807	-0.19182
μ [Debye]			4.02460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1676.47676494	Eh
Final Single Point Energy	-1676.4904802
Nuclear Repulsion	1326.0291557	Eh
Dispersion correction	-0.013715259	Eh

Report data

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