Azinphos-methyl_CONF83_gas

Title:	Azinphos-methyl_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387364
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF83_gas
S	-1.315423	-1.158995	-0.801956
S	-3.810439	0.672206	-1.832611
P	-2.771481	0.252779	-0.287330
O	-2.011609	1.423490	0.489059
O	-3.519461	-0.347077	0.997889
O	1.687827	-2.296166	-0.620612
N	0.859433	-0.721449	0.779214
N	0.925543	0.420977	1.484410
N	1.981025	1.080191	1.527006
C	3.107729	-0.520819	0.083171
C	-0.427342	-1.368066	0.784951
C	1.873747	-1.282860	0.010843
C	3.105400	0.645043	0.847523
C	4.261007	-0.925556	-0.587432
C	4.266658	1.415857	0.943766
C	5.402790	-0.161234	-0.484471
C	5.403434	1.009774	0.280977
C	-1.237617	2.358948	-0.251836
C	-4.455685	-1.402243	0.816646
H	-0.296288	-2.437872	0.928941
H	-1.004620	-0.962569	1.611365
H	4.242447	-1.832128	-1.176635
H	4.247123	2.317426	1.540496
H	6.304460	-0.466293	-0.998108
H	6.306626	1.600806	0.351915
H	-0.714189	2.972984	0.475365
H	-1.878319	2.982456	-0.875324
H	-0.503857	1.859362	-0.888021
H	-5.275333	-1.093707	0.167027
H	-4.844895	-1.646874	1.801671
H	-3.979359	-2.287965	0.389695

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	C11	1.830484
S1	P3	2.092379
S2	P3	1.908729
P3	O5	1.603462
P3	O4	1.597107
O4	C18	1.422347
O5	C19	1.422231
O6	C12	1.208342
N7	C12	1.390830
N7	N8	1.344176
N7	C11	1.440117
N8	N9	1.245159
N9	C13	1.383933
C10	C14	1.394120
C10	C12	1.452119
C10	C13	1.394085
C11	H20	1.087379
C11	H21	1.086572
C13	C15	1.397117
C14	C16	1.377845
C14	H22	1.081378
C15	H23	1.081339
C15	C17	1.377117
C16	C17	1.398989
C16	H24	1.081616
C17	H25	1.081715
C18	H26	1.086204
C18	H27	1.089953
C18	H28	1.092118
C19	H30	1.087016
C19	H31	1.092555
C19	H29	1.090423

Total SCF energy

	Value	Units
Total Energy	-1916.10192096	Eh
Nuclear Repulsion	1918.94918722	Eh
Electronic Energy	-3835.05110818	Eh
One Electron Energy	-6450.03358215	Eh
Two Electron Energy	2614.98247397	Eh
Potential Energy	-3827.01959465	Eh
Kinetic Energy	1910.91767369	Eh
Virial Ratio	2.00271296
Dispersion correction	-0.015065496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04632	-3.43091	1.61541
y	1.31040	-1.32003	-0.00963
z	3.28335	-2.47249	0.81086
μ [Debye]			4.59436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.10192096	Eh
Final Single Point Energy	-1916.11698646
Nuclear Repulsion	1918.94918722	Eh
Dispersion correction	-0.015065496	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License