Azinphos-ethyl_CONF22_gas

Title:	Azinphos-ethyl_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387532
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_CONF22_gas
S	1.659787	1.964181	-0.623968
S	3.705002	-0.456937	0.409478
P	1.995926	-0.075150	-0.365033
O	1.691168	-0.629111	-1.830401
O	0.719168	-0.602557	0.466505
O	-1.241398	2.711116	0.664913
N	-0.971168	1.233043	-1.032602
N	-1.255732	0.097893	-1.698610
N	-2.068231	-0.723767	-1.239700
C	0.108172	1.992079	-1.605419
C	-2.454040	0.666741	0.715005
C	-1.530819	1.647465	0.169869
C	-2.677568	-0.495650	-0.019388
C	-3.088641	0.859978	1.941086
C	-3.545633	-1.473953	0.471798
C	2.059519	-1.952815	-2.242514
C	0.767621	-0.854638	1.877382
C	-3.938251	-0.112463	2.422300
C	-4.166066	-1.279284	1.685484
C	1.228970	-3.033516	-1.588360
C	0.890148	0.399041	2.713360
H	0.288951	1.603821	-2.602873
H	-0.153098	3.047626	-1.659378
H	-2.904318	1.768650	2.497887
H	-3.710342	-2.367799	-0.114120
H	1.910092	-1.952914	-3.321178
H	3.124180	-2.103431	-2.048019
H	-0.166608	-1.373560	2.092168
H	1.593764	-1.536359	2.092125
H	-4.434776	0.026556	3.372978
H	-4.837493	-2.033856	2.072862
H	1.447546	-3.989000	-2.066373
H	1.458593	-3.138351	-0.528591
H	0.163563	-2.833919	-1.696325
H	0.828873	0.126387	3.767487
H	1.848038	0.893365	2.557380
H	0.097471	1.115024	2.504438

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	C10	1.836174
S1	P3	2.083004
S2	P3	1.914829
P3	O4	1.595949
P3	O5	1.612366
O4	C16	1.434473
O5	C17	1.434039
O6	C12	1.208382
N7	C10	1.438482
N7	N8	1.346517
N7	C12	1.389565
N8	N9	1.243333
N9	C13	1.382928
C10	H22	1.085514
C10	H23	1.088739
C11	C14	1.394035
C11	C12	1.453042
C11	C13	1.393001
C13	C15	1.397096
C14	H24	1.081521
C14	C18	1.378059
C15	C19	1.376905
C15	H25	1.081383
C16	H27	1.092711
C16	H26	1.088965
C16	C20	1.511835
C17	H29	1.092415
C17	C21	1.511815
C17	H28	1.090044
C18	C19	1.398667
C18	H30	1.081505
C19	H31	1.081783
C20	H34	1.089306
C20	H33	1.089416
C20	H32	1.090514
C21	H36	1.089146
C21	H35	1.090540
C21	H37	1.088401

Total SCF energy

	Value	Units
Total Energy	-1994.74094011	Eh
Nuclear Repulsion	2372.20568317	Eh
Electronic Energy	-4366.94662329	Eh
One Electron Energy	-7460.63716909	Eh
Two Electron Energy	3093.69054580	Eh
Potential Energy	-3983.88355257	Eh
Kinetic Energy	1989.14261246	Eh
Virial Ratio	2.00281444
Dispersion correction	-0.023923926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.87277	3.19765	-1.67512
y	-12.79544	11.78595	-1.00949
z	6.77036	-6.47044	0.29993
μ [Debye]			5.02932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74094011	Eh
Final Single Point Energy	-1994.76486404
Nuclear Repulsion	2372.20568317	Eh
Dispersion correction	-0.023923926	Eh

Report data

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