Azinphos-ethyl_CONF112_octanol

Title:	Azinphos-ethyl_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387488
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF112_octanol
S	1.740551	1.488060	-1.532169
S	3.852498	0.155003	0.629366
P	2.076146	0.020146	-0.091635
O	1.687789	-1.301475	-0.894385
O	0.878009	0.110101	0.971424
O	-1.263907	-1.370351	-1.858454
N	-0.929853	0.835199	-1.387670
N	-1.236458	1.978896	-0.753442
N	-2.110113	2.011254	0.131436
C	0.165647	0.981128	-2.315601
C	-2.539132	-0.359186	-0.137790
C	-1.544300	-0.393797	-1.192853
C	-2.781492	0.858805	0.494927
C	-3.237763	-1.502383	0.248621
C	-3.724905	0.944184	1.520336
C	1.554319	-2.567981	-0.210438
C	0.990519	0.796508	2.232548
C	-4.168053	-1.412171	1.262635
C	-4.410217	-0.189943	1.898264
C	1.640892	-3.669831	-1.231154
C	1.084711	2.296759	2.099147
H	0.299044	0.057109	-2.867231
H	-0.053207	1.777963	-3.026080
H	-3.050721	-2.448076	-0.242179
H	-3.902835	1.897068	2.001214
H	2.348455	-2.670390	0.533803
H	0.595211	-2.589362	0.309322
H	0.090715	0.514660	2.778060
H	1.849919	0.402100	2.778039
H	-4.716207	-2.292761	1.569707
H	-5.142900	-0.135397	2.692541
H	0.858612	-3.580615	-1.986003
H	2.610836	-3.684139	-1.729097
H	1.508107	-4.628605	-0.727626
H	1.088879	2.731429	3.099983
H	2.003422	2.611260	1.603734
H	0.236100	2.715651	1.560320

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	2.083875
S1	C10	1.830592
S2	P3	1.921836
P3	O4	1.594337
P3	O5	1.604281
O4	C16	1.445557
O5	C17	1.440225
O6	C12	1.214620
N7	N8	1.343240
N7	C10	1.443077
N7	C12	1.387779
N8	N9	1.243917
N9	C13	1.382394
C10	H23	1.089781
C10	H22	1.084390
C11	C14	1.394381
C11	C12	1.450533
C11	C13	1.393762
C13	C15	1.395988
C14	C18	1.379058
C14	H24	1.081760
C15	H25	1.082077
C15	C19	1.377943
C16	H27	1.091098
C16	H26	1.093176
C16	C20	1.504470
C17	C21	1.509113
C17	H29	1.091644
C17	H28	1.089343
C18	C19	1.398753
C18	H30	1.081760
C19	H31	1.081978
C20	H34	1.091064
C20	H32	1.090742
C20	H33	1.090387
C21	H37	1.089011
C21	H35	1.091159
C21	H36	1.090126

Solvation input


CPCM Dielectric	-0.02762110Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76734625	Eh
Nuclear Repulsion	2338.58186553	Eh
Electronic Energy	-4333.34921178	Eh
One Electron Energy	-7393.89356696	Eh
Two Electron Energy	3060.54435518	Eh
Potential Energy	-3983.83171444	Eh
Kinetic Energy	1989.06436818	Eh
Virial Ratio	2.00286717
Dispersion correction	-0.022442837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.07953	2.25038	-2.82916
y	-9.63406	8.70248	-0.93158
z	8.88183	-7.58593	1.29591
μ [Debye]			8.25647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76734625	Eh
Final Single Point Energy	-1994.78978909
CPCM Dielectric	-0.0276211	Eh
Nuclear Repulsion	2338.58186553	Eh
Dispersion correction	-0.022442837	Eh

Report data

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