Azinphos-ethyl_CONF424_octanol

Title:	Azinphos-ethyl_CONF424_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387443
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_CONF424_octanol
S	1.149465	1.028177	-1.542306
S	3.536231	-1.208687	-1.209788
P	2.204917	-0.209460	-0.245567
O	1.023633	-1.020149	0.459731
O	2.730071	0.690431	0.970785
O	-1.985732	1.396315	-2.077668
N	-1.095166	1.262833	-0.002321
N	-1.086346	0.868461	1.281217
N	-2.007153	0.166559	1.737453
C	0.079311	1.986649	-0.412458
C	-3.135262	0.147657	-0.412058
C	-2.072890	0.978206	-0.940809
C	-3.049553	-0.238495	0.925584
C	-4.198398	-0.285789	-1.203910
C	-4.027197	-1.067853	1.479330
C	1.323811	-2.021294	1.459850
C	4.048351	1.270175	1.003714
C	-5.157976	-1.106557	-0.651456
C	-5.069950	-1.498288	0.688822
C	0.101929	-2.877062	1.663262
C	4.224320	2.395998	0.015065
H	-0.198119	2.882215	-0.966024
H	0.625222	2.288422	0.477481
H	-4.260964	0.014662	-2.241104
H	-3.946634	-1.363334	2.517044
H	2.167487	-2.629238	1.124046
H	1.611094	-1.521797	2.386757
H	4.162870	1.629595	2.025402
H	4.789268	0.485533	0.838545
H	-5.984675	-1.452371	-1.257450
H	-5.829331	-2.145293	1.107197
H	0.332383	-3.651125	2.395945
H	-0.739152	-2.298434	2.045147
H	-0.199964	-3.371515	0.739789
H	3.464348	3.167905	0.139506
H	5.198236	2.858140	0.182445
H	4.202195	2.045466	-1.016853

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	1.827691
S1	P3	2.080206
S2	P3	1.923688
P3	O5	1.601594
P3	O4	1.596901
O4	C16	1.446595
O5	C17	1.440503
O6	C12	1.214438
N7	C10	1.439277
N7	N8	1.342787
N7	C12	1.384816
N8	N9	1.244469
N9	C13	1.381954
C10	H23	1.086774
C10	H22	1.088780
C11	C13	1.394900
C11	C12	1.448456
C11	C14	1.394691
C13	C15	1.396516
C14	C18	1.378280
C14	H24	1.081645
C15	H25	1.081966
C15	C19	1.377502
C16	H26	1.092771
C16	H27	1.091414
C16	C20	1.505560
C17	H28	1.089102
C17	C21	1.508598
C17	H29	1.091743
C18	C19	1.399124
C18	H30	1.081780
C19	H31	1.081810
C20	H32	1.090462
C20	H34	1.090149
C20	H33	1.089983
C21	H36	1.090919
C21	H37	1.090054
C21	H35	1.090359

Solvation input


CPCM Dielectric	-0.02907937Eh
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	-1994.77017828	Eh
Nuclear Repulsion	2272.74495532	Eh
Electronic Energy	-4267.51513359	Eh
One Electron Energy	-7262.47610566	Eh
Two Electron Energy	2994.96097207	Eh
Potential Energy	-3983.85612108	Eh
Kinetic Energy	1989.08594280	Eh
Virial Ratio	2.00285771
Dispersion correction	-0.020011546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35950	-4.75058	-1.39108
y	-2.89906	3.05221	0.15315
z	10.56142	-8.52716	2.03426
μ [Debye]			6.27612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.77017828	Eh
Final Single Point Energy	-1994.79018982
CPCM Dielectric	-0.02907937	Eh
Nuclear Repulsion	2272.74495532	Eh
Dispersion correction	-0.020011546	Eh

Report data

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