Azinphos-methyl_CONF76_gas

Title:	Azinphos-methyl_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387367
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_CONF76_gas
S	-1.631036	-1.874271	-0.521923
S	-3.421164	0.486732	-2.013711
P	-2.155058	0.136832	-0.626221
O	-0.716372	0.833663	-0.716156
O	-2.595430	0.567543	0.857983
O	0.402544	0.364927	2.200599
N	0.757689	-1.320872	0.705670
N	1.491378	-1.971680	-0.216321
N	2.574655	-1.511441	-0.614523
C	2.343526	0.421478	0.839782
C	-0.526029	-1.931105	0.935423
C	1.090765	-0.125728	1.337008
C	3.035189	-0.299142	-0.130596
C	2.840757	1.638729	1.301632
C	4.234286	0.196866	-0.646351
C	4.022076	2.125664	0.783934
C	4.717790	1.403332	-0.190424
C	-0.616331	2.257099	-0.713175
C	-3.904866	0.281063	1.328658
H	-0.394280	-2.993605	1.134626
H	-0.991676	-1.460769	1.795686
H	2.293399	2.183630	2.058528
H	4.756312	-0.379298	-1.397934
H	4.416275	3.070124	1.133902
H	5.644104	1.795934	-0.587797
H	-0.799956	2.654359	0.284609
H	-1.317142	2.700902	-1.422409
H	0.399371	2.498229	-1.016142
H	-4.662756	0.727938	0.684490
H	-3.977670	0.703039	2.327897
H	-4.078828	-0.796004	1.382360

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	1.829789
S1	P3	2.080868
S2	P3	1.910650
P3	O4	1.601087
P3	O5	1.606954
O4	C18	1.426950
O5	C19	1.420644
O6	C12	1.208379
N7	N8	1.346075
N7	C12	1.392084
N7	C11	1.439827
N8	N9	1.242527
N9	C13	1.384177
C10	C14	1.393644
C10	C12	1.454675
C10	C13	1.392596
C11	H20	1.089011
C11	H21	1.085401
C13	C15	1.396374
C14	H22	1.081392
C14	C16	1.378634
C15	H23	1.081366
C15	C17	1.377391
C16	C17	1.398269
C16	H24	1.081608
C17	H25	1.081711
C18	H28	1.087007
C18	H26	1.089544
C18	H27	1.091380
C19	H31	1.092346
C19	H30	1.087126
C19	H29	1.090434

Total SCF energy

	Value	Units
Total Energy	-1916.09889331	Eh
Nuclear Repulsion	1986.33191702	Eh
Electronic Energy	-3902.43081032	Eh
One Electron Energy	-6585.02676123	Eh
Two Electron Energy	2682.59595091	Eh
Potential Energy	-3827.01204812	Eh
Kinetic Energy	1910.91315481	Eh
Virial Ratio	2.00271375
Dispersion correction	-0.017111195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.24234	-2.14750	1.09484
y	9.85586	-8.95739	0.89847
z	6.66128	-5.51046	1.15082
μ [Debye]			4.63856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09889331	Eh
Final Single Point Energy	-1916.1160045
Nuclear Repulsion	1986.33191702	Eh
Dispersion correction	-0.017111195	Eh

Report data

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