Azinphos-ethyl_CONF4_gas

Title:	Azinphos-ethyl_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387504
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF4_gas
S	1.044461	1.467727	0.501872
S	2.443860	-0.308476	-2.070143
P	2.241462	-0.125656	-0.167364
O	1.726790	-1.383104	0.658396
O	3.573426	0.221145	0.660858
O	-0.905839	-0.958867	-0.864969
N	-1.469194	1.208346	-0.510604
N	-2.302545	2.185376	-0.105338
N	-3.462599	1.924071	0.259012
C	-0.149236	1.671401	-0.856700
C	-3.105886	-0.449249	-0.124247
C	-1.741931	-0.153071	-0.529504
C	-3.916548	0.617397	0.259151
C	-3.602666	-1.751706	-0.112411
C	-5.234263	0.384512	0.660239
C	1.722890	-2.709856	0.113512
C	4.468441	1.239625	0.205664
C	-4.905227	-1.972921	0.278749
C	-5.719849	-0.903585	0.666008
C	3.096939	-3.338030	0.155505
C	5.705710	1.201543	1.069895
H	0.228038	1.158465	-1.742345
H	-0.226707	2.735981	-1.058847
H	-2.960918	-2.568108	-0.413725
H	-5.845547	1.225835	0.956566
H	1.017340	-3.261451	0.733210
H	1.331204	-2.687963	-0.904284
H	4.719059	1.065086	-0.843677
H	3.976890	2.214675	0.271569
H	-5.302257	-2.978890	0.287964
H	-6.739841	-1.092131	0.972954
H	3.791832	-2.815551	-0.501703
H	3.505818	-3.338869	1.165263
H	3.035392	-4.372092	-0.185470
H	5.467937	1.382800	2.117317
H	6.211860	0.240019	0.992569
H	6.401313	1.974633	0.743804

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	2.102274
S1	C10	1.819921
S2	P3	1.922227
P3	O5	1.606347
P3	O4	1.589950
O4	C16	1.434289
O5	C17	1.430229
O6	C12	1.208674
N7	N8	1.346589
N7	C10	1.441004
N7	C12	1.388596
N8	N9	1.243687
N9	C13	1.383281
C10	H22	1.090782
C10	H23	1.086368
C11	C14	1.394032
C11	C12	1.453385
C11	C13	1.393521
C13	C15	1.396954
C14	C18	1.377900
C14	H24	1.081269
C15	H25	1.081343
C15	C19	1.376598
C16	H26	1.089075
C16	C20	1.511415
C16	H27	1.090782
C17	H28	1.092881
C17	H29	1.093933
C17	C21	1.509695
C18	H30	1.081523
C18	C19	1.398949
C19	H31	1.081734
C20	H33	1.089401
C20	H34	1.090567
C20	H32	1.089855
C21	H37	1.089893
C21	H36	1.089356
C21	H35	1.089258

Total SCF energy

	Value	Units
Total Energy	-1994.74612123	Eh
Nuclear Repulsion	2222.27714676	Eh
Electronic Energy	-4217.02326799	Eh
One Electron Energy	-7161.25629145	Eh
Two Electron Energy	2944.23302346	Eh
Potential Energy	-3983.88371299	Eh
Kinetic Energy	1989.13759176	Eh
Virial Ratio	2.00281958
Dispersion correction	-0.017702289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.04409	-15.78367	-0.73958
y	-9.88700	9.24116	-0.64583
z	3.82171	-3.41057	0.41114
μ [Debye]			2.70569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74612123	Eh
Final Single Point Energy	-1994.76382352
Nuclear Repulsion	2222.27714676	Eh
Dispersion correction	-0.017702289	Eh

Report data

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