Azinphos-ethyl_CONF299_octanol

Title:	Azinphos-ethyl_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387468
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_CONF299_octanol
S	1.624520	1.460775	-1.713476
S	3.688054	0.789982	0.754337
P	1.949546	0.388477	0.042968
O	1.628862	-1.142614	-0.294188
O	0.683342	0.771178	0.933465
O	-1.206348	-1.604640	-1.633243
N	-0.993173	0.657537	-1.459442
N	-1.351564	1.858059	-0.969765
N	-2.190988	1.954060	-0.058088
C	0.092302	0.730707	-2.405762
C	-2.480719	-0.452717	-0.000623
C	-1.524846	-0.567645	-1.085927
C	-2.766844	0.821628	0.486715
C	-3.081482	-1.574321	0.569514
C	-3.654789	0.983611	1.551834
C	2.509492	-1.930488	-1.118284
C	0.657436	0.629968	2.370047
C	-3.955309	-1.408103	1.623785
C	-4.239403	-0.129737	2.115490
C	2.058090	-3.366312	-1.056654
C	0.386708	-0.788710	2.803584
H	0.288218	-0.259360	-2.802812
H	-0.172449	1.387798	-3.233963
H	-2.858241	-2.562449	0.190023
H	-3.867409	1.979226	1.918782
H	2.476488	-1.552606	-2.143461
H	3.534810	-1.828916	-0.755189
H	1.596675	0.999322	2.787262
H	-0.137797	1.297963	2.697254
H	-4.424845	-2.272017	2.074789
H	-4.925710	-0.015367	2.944158
H	1.043671	-3.488390	-1.436049
H	2.721006	-3.973694	-1.673541
H	2.100476	-3.754817	-0.038673
H	1.215298	-1.457343	2.568290
H	0.248691	-0.804753	3.885634
H	-0.522297	-1.182228	2.346962

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	1.833017
S1	P3	2.083401
S2	P3	1.920849
P3	O5	1.594590
P3	O4	1.600235
O4	C16	1.440621
O5	C17	1.443738
O6	C12	1.215053
N7	C10	1.441919
N7	N8	1.345169
N7	C12	1.386817
N8	N9	1.242982
N9	C13	1.382325
C10	H22	1.084557
C10	H23	1.089853
C11	C14	1.394262
C11	C12	1.450788
C11	C13	1.394030
C13	C15	1.396124
C14	C18	1.379380
C14	H24	1.081780
C15	H25	1.082177
C15	C19	1.378051
C16	C20	1.506371
C16	H26	1.093102
C16	H27	1.092443
C17	H28	1.092090
C17	C21	1.507944
C17	H29	1.088888
C18	C19	1.398822
C18	H30	1.081765
C19	H31	1.082030
C20	H34	1.090421
C20	H32	1.089903
C20	H33	1.090376
C21	H36	1.090935
C21	H35	1.090410
C21	H37	1.090711

Solvation input


CPCM Dielectric	-0.02912527Eh
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	-1994.76687561	Eh
Nuclear Repulsion	2352.61899231	Eh
Electronic Energy	-4347.38586792	Eh
One Electron Energy	-7422.03572712	Eh
Two Electron Energy	3074.64985920	Eh
Potential Energy	-3983.83868069	Eh
Kinetic Energy	1989.07180508	Eh
Virial Ratio	2.00286318
Dispersion correction	-0.023056299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11578	0.97627	-2.13951
y	-17.34883	15.82857	-1.52025
z	8.73198	-8.01536	0.71662
μ [Debye]			6.91548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76687561	Eh
Final Single Point Energy	-1994.78993191
CPCM Dielectric	-0.02912527	Eh
Nuclear Repulsion	2352.61899231	Eh
Dispersion correction	-0.023056299	Eh

Report data

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