Azinphos-ethyl_CONF365_gas

Title:	Azinphos-ethyl_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387508
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_CONF365_gas
S	1.359178	0.977409	-1.893822
S	3.334331	-1.472674	-0.866220
P	1.884091	-0.333660	-0.358825
O	0.482438	-1.018061	-0.004333
O	2.101801	0.579354	0.944062
O	-1.848933	0.756166	-2.343024
N	-0.910019	1.443892	-0.397240
N	-0.828467	1.510029	0.945183
N	-1.602991	0.854228	1.662462
C	0.165633	2.109178	-1.078582
C	-2.711057	-0.080114	-0.289990
C	-1.830297	0.706964	-1.137489
C	-2.549344	0.022776	1.089815
C	-3.676436	-0.931147	-0.824915
C	-3.358050	-0.729569	1.944722
C	0.393483	-2.295975	0.642545
C	3.288281	1.365534	1.083758
C	-4.468870	-1.673179	0.024759
C	-4.308099	-1.571632	1.410296
C	0.792015	-2.238581	2.099389
C	3.212086	2.095776	2.402614
H	-0.214995	2.723122	-1.893584
H	0.669732	2.738764	-0.351364
H	-3.787462	-1.000215	-1.898382
H	-3.218976	-0.632966	3.012899
H	-0.652642	-2.581984	0.534982
H	1.002755	-3.019194	0.095617
H	4.164975	0.714555	1.038223
H	3.360994	2.071655	0.249633
H	-5.220396	-2.337035	-0.380453
H	-4.937332	-2.157712	2.066779
H	0.571539	-3.196643	2.571136
H	1.858772	-2.050961	2.217061
H	0.242101	-1.461695	2.629757
H	3.174231	1.397970	3.238248
H	4.095494	2.721922	2.526278
H	2.331046	2.734953	2.451823

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	2.085822
S1	C10	1.835774
S2	P3	1.912590
P3	O4	1.599594
P3	O5	1.605773
O4	C16	1.435071
O5	C17	1.430150
O6	C12	1.206683
N7	N8	1.346523
N7	C12	1.392100
N7	C10	1.436614
N8	N9	1.242760
N9	C13	1.383771
C10	H22	1.089051
C10	H23	1.085974
C11	C13	1.393054
C11	C12	1.453783
C11	C14	1.393685
C13	C15	1.396744
C14	H24	1.081401
C14	C18	1.378590
C15	H25	1.081516
C15	C19	1.377416
C16	C20	1.511462
C16	H27	1.092423
C16	H26	1.089839
C17	H28	1.092904
C17	C21	1.509450
C17	H29	1.095289
C18	H30	1.081523
C18	C19	1.398525
C19	H31	1.081847
C20	H34	1.089609
C20	H33	1.089504
C20	H32	1.090430
C21	H35	1.089335
C21	H36	1.089845
C21	H37	1.089587

Total SCF energy

	Value	Units
Total Energy	-1994.74186967	Eh
Nuclear Repulsion	2346.48539587	Eh
Electronic Energy	-4341.22726554	Eh
One Electron Energy	-7409.15920692	Eh
Two Electron Energy	3067.93194138	Eh
Potential Energy	-3983.88374726	Eh
Kinetic Energy	1989.14187758	Eh
Virial Ratio	2.00281528
Dispersion correction	-0.022527586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.54403	-2.66691	-1.12288
y	-2.38922	2.45127	0.06205
z	16.74135	-15.41839	1.32296
μ [Debye]			4.41346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74186967	Eh
Final Single Point Energy	-1994.76439726
Nuclear Repulsion	2346.48539587	Eh
Dispersion correction	-0.022527586	Eh

Report data

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