Azinphos-methyl_CONF39_gas

Title:	Azinphos-methyl_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387390
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_CONF39_gas
S	-1.829435	-0.514071	-1.761264
S	-3.750857	1.251017	0.284780
P	-2.212694	0.123686	0.179676
O	-0.836624	0.785518	0.704317
O	-2.197074	-1.253321	0.987996
O	1.267148	0.062505	-2.559631
N	0.651641	-1.247658	-0.813683
N	0.769362	-1.713623	0.444591
N	1.634917	-1.260493	1.213316
C	2.441206	0.261397	-0.502002
C	-0.495943	-1.750586	-1.519150
C	1.441156	-0.271534	-1.411802
C	2.484434	-0.253712	0.791865
C	3.319456	1.271956	-0.890408
C	3.411738	0.245533	1.709600
C	4.231000	1.759636	0.020950
C	4.274657	1.246001	1.321319
C	-0.496845	2.113150	0.323575
C	-2.184026	-1.247670	2.415395
H	-0.222291	-2.051512	-2.529132
H	-0.874270	-2.605784	-0.968025
H	3.271948	1.658781	-1.899199
H	3.431209	-0.167460	2.708817
H	4.918252	2.542796	-0.269035
H	4.995148	1.637682	2.026814
H	-1.273011	2.818567	0.622526
H	-0.345752	2.186924	-0.755833
H	0.434576	2.356027	0.829771
H	-1.175704	-1.069619	2.786821
H	-2.518942	-2.230345	2.736379
H	-2.864368	-0.493550	2.815324

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	P3	2.078670
S1	C11	1.834609
S2	P3	1.909939
P3	O4	1.614571
P3	O5	1.596801
O4	C18	1.422329
O5	C19	1.427470
O6	C12	1.208045
N7	N8	1.346935
N7	C12	1.390647
N7	C11	1.437904
N8	N9	1.243161
N9	C13	1.383079
C10	C14	1.394063
C10	C12	1.453221
C10	C13	1.393305
C11	H20	1.088809
C11	H21	1.085465
C13	C15	1.396917
C14	H22	1.081457
C14	C16	1.378157
C15	C17	1.377072
C15	H23	1.081377
C16	H24	1.081548
C16	C17	1.398816
C17	H25	1.081778
C18	H28	1.087552
C18	H26	1.090605
C18	H27	1.092425
C19	H29	1.089207
C19	H30	1.086669
C19	H31	1.091561

Total SCF energy

	Value	Units
Total Energy	-1916.09862202	Eh
Nuclear Repulsion	2019.18834067	Eh
Electronic Energy	-3935.28696268	Eh
One Electron Energy	-6650.57117122	Eh
Two Electron Energy	2715.28420854	Eh
Potential Energy	-3827.01687358	Eh
Kinetic Energy	1910.91825157	Eh
Virial Ratio	2.00271093
Dispersion correction	-0.018534955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54732	-7.59118	1.95614
y	3.90989	-3.82930	0.08059
z	7.75636	-6.85411	0.90226
μ [Debye]			5.47935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09862202	Eh
Final Single Point Energy	-1916.11715697
Nuclear Repulsion	2019.18834067	Eh
Dispersion correction	-0.018534955	Eh

Report data

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