Azinphos-ethyl_CONF41_gas

Title:	Azinphos-ethyl_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387503
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_CONF41_gas
S	0.982679	-1.333748	1.122473
S	2.398576	-0.765672	-1.920005
P	2.280178	-0.195481	-0.085696
O	3.599953	-0.305785	0.814648
O	1.904995	1.321576	0.198631
O	-2.932712	-2.269269	0.653035
N	-1.354151	-0.856328	-0.186619
N	-0.939436	0.330728	-0.652571
N	-1.726877	1.283115	-0.793525
C	-0.284290	-1.824278	-0.073028
C	-3.566655	-0.064962	0.043165
C	-2.645894	-1.178041	0.219590
C	-3.061999	1.130760	-0.463684
C	-4.917864	-0.178536	0.366437
C	-3.910121	2.224767	-0.649101
C	4.368787	-1.516570	0.837362
C	1.715383	2.290867	-0.842243
C	-5.749655	0.903939	0.176669
C	-5.244398	2.105328	-0.330291
C	5.587236	-1.398024	-0.047553
C	3.027193	2.919208	-1.249993
H	-0.708636	-2.761871	0.273428
H	0.187130	-1.974776	-1.045225
H	-5.293960	-1.113260	0.758868
H	-3.498222	3.144390	-1.041347
H	4.651240	-1.669844	1.879103
H	3.755274	-2.370576	0.536993
H	1.219774	1.828058	-1.696379
H	1.031999	3.026499	-0.420961
H	-6.800497	0.825590	0.420441
H	-5.908670	2.947118	-0.472619
H	5.302451	-1.288091	-1.092560
H	6.201599	-0.545208	0.238615
H	6.195957	-2.297555	0.046551
H	3.684778	2.187270	-1.719087
H	2.842107	3.712985	-1.974677
H	3.543656	3.355574	-0.395472

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	2.106853
S1	C10	1.809711
S2	P3	1.924533
P3	O5	1.588416
P3	O4	1.601434
O4	C16	1.434441
O5	C17	1.434886
O6	C12	1.208684
N7	N8	1.340970
N7	C12	1.391799
N7	C10	1.447215
N8	N9	1.243773
N9	C13	1.383675
C10	H23	1.090896
C10	H22	1.085901
C11	C12	1.455291
C11	C14	1.393976
C11	C13	1.393314
C13	C15	1.396618
C14	H24	1.081277
C14	C18	1.378274
C15	H25	1.081307
C15	C19	1.377026
C16	H26	1.090182
C16	H27	1.093593
C16	C20	1.510545
C17	H29	1.088874
C17	C21	1.510602
C17	H28	1.090582
C18	C19	1.398438
C18	H30	1.081588
C19	H31	1.081723
C20	H33	1.089325
C20	H34	1.090208
C20	H32	1.088681
C21	H35	1.090046
C21	H36	1.090645
C21	H37	1.089658

Total SCF energy

	Value	Units
Total Energy	-1994.74529780	Eh
Nuclear Repulsion	2230.46990156	Eh
Electronic Energy	-4225.21519936	Eh
One Electron Energy	-7177.45095623	Eh
Two Electron Energy	2952.23575687	Eh
Potential Energy	-3983.88977893	Eh
Kinetic Energy	1989.14448113	Eh
Virial Ratio	2.00281569
Dispersion correction	-0.018172057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10656	-13.85607	-0.74951
y	7.23212	-6.44727	0.78485
z	-3.01399	3.07773	0.06375
μ [Debye]			2.76322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7452978	Eh
Final Single Point Energy	-1994.76346986
Nuclear Repulsion	2230.46990156	Eh
Dispersion correction	-0.018172057	Eh

Report data

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