Azinphos-ethyl_CONF326_octanol

Title:	Azinphos-ethyl_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387462
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_CONF326_octanol
S	1.467822	0.968496	-1.833914
S	3.603882	-1.161241	-0.489651
P	2.003084	-0.149314	-0.162772
O	0.656147	-0.968668	0.093337
O	2.023944	0.832946	1.098819
O	-1.662853	0.474733	-2.498174
N	-0.939911	1.383654	-0.555189
N	-0.969244	1.553335	0.779160
N	-1.787227	0.936006	1.483456
C	0.145270	2.071270	-1.201186
C	-2.708749	-0.178921	-0.465100
C	-1.765831	0.550356	-1.291203
C	-2.671596	0.041412	0.911537
C	-3.607199	-1.099969	-1.003424
C	-3.532555	-0.657943	1.759286
C	0.539675	-1.914793	1.179186
C	3.220623	1.475629	1.578155
C	-4.451505	-1.791178	-0.160292
C	-4.413172	-1.570391	1.220651
C	-0.347022	-3.046164	0.731066
C	3.719139	2.558980	0.654599
H	-0.204662	2.611035	-2.079973
H	0.556527	2.785713	-0.494083
H	-3.634619	-1.272745	-2.070839
H	-3.490739	-0.475386	2.825009
H	1.526867	-2.289956	1.459645
H	0.118709	-1.394224	2.039889
H	2.939129	1.889501	2.545236
H	3.990408	0.719951	1.746368
H	-5.149573	-2.509840	-0.568249
H	-5.081511	-2.120401	1.869734
H	-0.473021	-3.750030	1.553789
H	-1.337558	-2.693957	0.439494
H	0.091748	-3.586051	-0.107772
H	4.104160	2.157542	-0.282745
H	2.940434	3.288980	0.431244
H	4.537276	3.087376	1.145814

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	1.834557
S1	P3	2.080558
S2	P3	1.921822
P3	O5	1.599025
P3	O4	1.597239
O4	C16	1.444917
O5	C17	1.440432
O6	C12	1.213714
N7	N8	1.345414
N7	C12	1.385008
N7	C10	1.437966
N8	N9	1.243473
N9	C13	1.381846
C10	H22	1.089066
C10	H23	1.086074
C11	C12	1.450305
C11	C13	1.394653
C11	C14	1.394753
C13	C15	1.396075
C14	H24	1.081655
C14	C18	1.378947
C15	H25	1.082054
C15	C19	1.377743
C16	H26	1.092681
C16	H27	1.090419
C16	C20	1.505670
C17	C21	1.508351
C17	H28	1.088933
C17	H29	1.091748
C18	H30	1.081759
C18	C19	1.399007
C19	H31	1.081895
C20	H33	1.090975
C20	H32	1.090035
C20	H34	1.089792
C21	H37	1.090799
C21	H36	1.090490
C21	H35	1.089958

Solvation input


CPCM Dielectric	-0.03053602Eh
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	-1994.76778657	Eh
Nuclear Repulsion	2340.71469538	Eh
Electronic Energy	-4335.48248195	Eh
One Electron Energy	-7398.28938844	Eh
Two Electron Energy	3062.80690649	Eh
Potential Energy	-3983.86124393	Eh
Kinetic Energy	1989.09345736	Eh
Virial Ratio	2.00285272
Dispersion correction	-0.022871469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.59437	-1.26717	-1.86154
y	-3.27007	3.50580	0.23573
z	10.78494	-8.79496	1.98999
μ [Debye]			6.95215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76778657	Eh
Final Single Point Energy	-1994.79065804
CPCM Dielectric	-0.03053602	Eh
Nuclear Repulsion	2340.71469538	Eh
Dispersion correction	-0.022871469	Eh

Report data

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