Azinphos-ethyl_CONF331_gas

Title:	Azinphos-ethyl_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387517
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_CONF331_gas
S	1.535507	1.206670	-1.658560
S	3.627090	0.838989	0.858842
P	2.042645	0.134196	0.049117
O	2.078948	-1.420738	-0.346437
O	0.670291	0.200681	0.871850
O	-1.111423	-1.810466	-0.952864
N	-1.078633	0.402125	-1.506113
N	-1.543101	1.663306	-1.435272
N	-2.471035	1.962318	-0.665149
C	0.104001	0.283536	-2.320273
C	-2.629641	-0.333855	0.112650
C	-1.556224	-0.697241	-0.799270
C	-3.032390	0.998166	0.154178
C	-3.220846	-1.276132	0.952073
C	-4.029150	1.398879	1.046395
C	3.290241	-2.096225	-0.696045
C	0.555384	-0.489920	2.127751
C	-4.200123	-0.873135	1.834744
C	-4.601722	0.465460	1.882193
C	3.783518	-1.733463	-2.078891
C	-0.348323	0.307065	3.035895
H	0.343712	-0.767647	-2.444854
H	-0.078542	0.728446	-3.297531
H	-2.898825	-2.307351	0.903150
H	-4.326687	2.438424	1.063516
H	4.056465	-1.880318	0.052203
H	3.044305	-3.156006	-0.636354
H	0.151860	-1.484965	1.932135
H	1.542615	-0.606170	2.584123
H	-4.662816	-1.595160	2.493921
H	-5.370821	0.768831	2.579726
H	4.110280	-0.695450	-2.130490
H	4.636115	-2.362929	-2.334886
H	3.013365	-1.893527	-2.833387
H	-0.459663	-0.215151	3.986411
H	0.069501	1.292243	3.237905
H	-1.342004	0.432529	2.606631

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	2.079315
S1	C10	1.827361
S2	P3	1.913858
P3	O5	1.601457
P3	O4	1.604868
O4	C16	1.430293
O5	C17	1.437853
O6	C12	1.208598
N7	N8	1.345855
N7	C12	1.391519
N7	C10	1.440675
N8	N9	1.242401
N9	C13	1.384198
C10	H23	1.089174
C10	H22	1.085342
C11	C14	1.393571
C11	C12	1.454604
C11	C13	1.392197
C13	C15	1.396479
C14	C18	1.378586
C14	H24	1.081436
C15	H25	1.081423
C15	C19	1.377559
C16	H27	1.089579
C16	H26	1.092516
C16	C20	1.512343
C17	H29	1.093807
C17	H28	1.091426
C17	C21	1.508840
C18	H30	1.081628
C18	C19	1.398345
C19	H31	1.081711
C20	H32	1.089453
C20	H33	1.090267
C20	H34	1.089963
C21	H35	1.090223
C21	H37	1.089684
C21	H36	1.089018

Total SCF energy

	Value	Units
Total Energy	-1994.74274018	Eh
Nuclear Repulsion	2329.44986215	Eh
Electronic Energy	-4324.19260233	Eh
One Electron Energy	-7375.08361816	Eh
Two Electron Energy	3050.89101583	Eh
Potential Energy	-3983.88627631	Eh
Kinetic Energy	1989.14353612	Eh
Virial Ratio	2.00281488
Dispersion correction	-0.022575349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04573	-1.22931	-1.27504
y	-11.52954	10.29545	-1.23408
z	7.66774	-7.20261	0.46512
μ [Debye]			4.66268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74274018	Eh
Final Single Point Energy	-1994.76531553
Nuclear Repulsion	2329.44986215	Eh
Dispersion correction	-0.022575349	Eh

Report data

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