Azinphos-ethyl_CONF445_octanol

Title:	Azinphos-ethyl_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387439
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_CONF445_octanol
S	1.576897	1.549116	-1.603653
S	3.639285	0.791474	0.834413
P	2.000178	0.265365	-0.022750
O	1.907687	-1.238433	-0.551575
O	0.660627	0.354679	0.843511
O	-1.012671	-1.565306	-1.516242
N	-1.035407	0.711135	-1.508507
N	-1.502311	1.901965	-1.091719
N	-2.389697	1.975834	-0.223398
C	0.091421	0.826365	-2.398144
C	-2.473141	-0.439197	-0.028900
C	-1.460491	-0.531844	-1.062965
C	-2.899382	0.829644	0.358197
C	-2.986669	-1.575267	0.594379
C	-3.853788	0.971508	1.367218
C	3.013331	-1.971567	-1.109350
C	0.533732	-0.427164	2.055325
C	-3.921636	-1.428528	1.597525
C	-4.355228	-0.155701	1.981752
C	2.881587	-3.413949	-0.693812
C	-0.179568	0.400233	3.090686
H	0.318521	-0.141974	-2.830865
H	-0.144001	1.519281	-3.205028
H	-2.649001	-2.558297	0.294813
H	-4.176913	1.962679	1.657189
H	2.978947	-1.863400	-2.194834
H	3.956661	-1.550206	-0.755897
H	-0.021723	-1.334138	1.813184
H	1.520493	-0.723351	2.420283
H	-4.322547	-2.303653	2.091104
H	-5.089171	-0.056591	2.770409
H	3.701967	-3.988403	-1.124984
H	2.931893	-3.519999	0.390305
H	1.946733	-3.851922	-1.044518
H	-1.170334	0.705756	2.752888
H	-0.305509	-0.193025	3.996880
H	0.392587	1.291364	3.350124

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	2.080009
S1	C10	1.833091
S2	P3	1.923068
P3	O5	1.597743
P3	O4	1.596753
O4	C16	1.439113
O5	C17	1.447713
O6	C12	1.214103
N7	N8	1.345283
N7	C12	1.387156
N7	C10	1.440303
N8	N9	1.243741
N9	C13	1.382672
C10	H23	1.089320
C10	H22	1.084667
C11	C14	1.393859
C11	C12	1.450288
C11	C13	1.393371
C13	C15	1.396116
C14	C18	1.379129
C14	H24	1.081715
C15	H25	1.082087
C15	C19	1.378294
C16	H27	1.091946
C16	H26	1.091402
C16	C20	1.506816
C17	H29	1.092986
C17	H28	1.090763
C17	C21	1.505110
C18	C19	1.398471
C18	H30	1.081755
C19	H31	1.081885
C20	H33	1.090453
C20	H34	1.090306
C20	H32	1.090381
C21	H35	1.090444
C21	H36	1.090414
C21	H37	1.090314

Solvation input


CPCM Dielectric	-0.03032386Eh
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	-1994.76772085	Eh
Nuclear Repulsion	2335.49509500	Eh
Electronic Energy	-4330.26281585	Eh
One Electron Energy	-7387.81885543	Eh
Two Electron Energy	3057.55603958	Eh
Potential Energy	-3983.84641030	Eh
Kinetic Energy	1989.07868945	Eh
Virial Ratio	2.00286013
Dispersion correction	-0.022543627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96058	-0.02514	-1.98572
y	-16.24474	14.31406	-1.93068
z	9.95076	-9.43237	0.51839
μ [Debye]			7.16198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76772085	Eh
Final Single Point Energy	-1994.79026448
CPCM Dielectric	-0.03032386	Eh
Nuclear Repulsion	2335.495095	Eh
Dispersion correction	-0.022543627	Eh

Report data

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