Azinphos-ethyl_CONF324_octanol

Title:	Azinphos-ethyl_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387463
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_CONF324_octanol
S	1.569130	1.611817	-1.446252
S	3.816775	0.419293	0.618459
P	2.125885	0.029581	-0.211614
O	2.007066	-1.218904	-1.189358
O	0.898339	-0.233297	0.785382
O	-1.167463	-1.385342	-1.497223
N	-1.068192	0.878499	-1.266136
N	-1.464487	2.045259	-0.726756
N	-2.326479	2.079499	0.169313
C	0.010875	1.035695	-2.210286
C	-2.541885	-0.335726	0.123203
C	-1.550977	-0.378940	-0.935492
C	-2.885822	0.909529	0.647358
C	-3.116120	-1.497293	0.638127
C	-3.805906	1.001884	1.693227
C	1.998823	-2.596158	-0.747442
C	0.688804	0.562764	1.967812
C	-4.022301	-1.399689	1.673119
C	-4.365072	-0.150559	2.200740
C	3.394941	-3.151800	-0.614322
C	-0.125681	-0.234941	2.952489
H	0.166371	0.106647	-2.748165
H	-0.246103	1.809831	-2.932044
H	-2.845263	-2.462708	0.232392
H	-4.059902	1.975611	2.090988
H	1.446239	-2.689909	0.188465
H	1.439992	-3.130128	-1.514255
H	1.653194	0.834294	2.402989
H	0.179557	1.485991	1.683761
H	-4.470187	-2.295383	2.082101
H	-5.074990	-0.089920	3.014908
H	3.952116	-2.668350	0.187237
H	3.328102	-4.215267	-0.380496
H	3.957500	-3.048895	-1.542417
H	0.399442	-1.139546	3.260407
H	-0.295334	0.371692	3.842623
H	-1.099280	-0.515919	2.551388

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	2.082733
S1	C10	1.828612
S2	P3	1.923540
P3	O5	1.603114
P3	O4	1.590225
O4	C16	1.446439
O5	C17	1.440749
O6	C12	1.214689
N7	N8	1.345106
N7	C12	1.386925
N7	C10	1.442399
N8	N9	1.243842
N9	C13	1.382108
C10	H22	1.084723
C10	H23	1.089155
C11	C14	1.394321
C11	C12	1.450724
C11	C13	1.394163
C13	C15	1.396039
C14	C18	1.379094
C14	H24	1.081670
C15	H25	1.082068
C15	C19	1.377810
C16	C20	1.508511
C16	H27	1.088769
C16	H26	1.090899
C17	C21	1.506422
C17	H28	1.092317
C17	H29	1.091955
C18	C19	1.398643
C18	H30	1.081728
C19	H31	1.081910
C20	H33	1.090919
C20	H32	1.089341
C20	H34	1.090148
C21	H35	1.090357
C21	H37	1.089828
C21	H36	1.090470

Solvation input


CPCM Dielectric	-0.02878263Eh
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	-1994.76802964	Eh
Nuclear Repulsion	2335.78074579	Eh
Electronic Energy	-4330.54877543	Eh
One Electron Energy	-7388.01709996	Eh
Two Electron Energy	3057.46832454	Eh
Potential Energy	-3983.83317894	Eh
Kinetic Energy	1989.06514930	Eh
Virial Ratio	2.00286712
Dispersion correction	-0.023051935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55491	0.76097	-2.79394
y	-14.80384	13.48951	-1.31433
z	11.32776	-10.18904	1.13871
μ [Debye]			8.36489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76802964	Eh
Final Single Point Energy	-1994.79108157
CPCM Dielectric	-0.02878263	Eh
Nuclear Repulsion	2335.78074579	Eh
Dispersion correction	-0.023051935	Eh

Report data

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