Azinphos-ethyl_CONF208_octanol

Title:	Azinphos-ethyl_CONF208_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387479
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_CONF208_octanol
S	1.468870	1.544303	-1.364956
S	3.434755	0.975208	1.219693
P	1.962114	0.264971	0.207976
O	2.136937	-1.200526	-0.410582
O	0.556534	0.141361	0.952482
O	-0.932540	-1.681087	-1.174033
N	-1.085139	0.568281	-1.485870
N	-1.668587	1.765580	-1.301208
N	-2.656253	1.891920	-0.556609
C	0.136333	0.652913	-2.246977
C	-2.625802	-0.476068	-0.032028
C	-1.490405	-0.632286	-0.922190
C	-3.165115	0.800281	0.122288
C	-3.151149	-1.551527	0.683458
C	-4.238495	1.009960	0.990024
C	3.412029	-1.747165	-0.795727
C	0.414959	-0.382315	2.290558
C	-4.202505	-1.335295	1.549760
C	-4.746310	-0.055644	1.700844
C	3.975654	-1.116853	-2.044911
C	0.655512	-1.868823	2.379858
H	0.461559	-0.340396	-2.538462
H	-0.035915	1.238080	-3.149501
H	-2.729143	-2.540426	0.565816
H	-4.648307	2.005573	1.095940
H	4.109686	-1.653750	0.039031
H	3.215733	-2.807000	-0.952309
H	1.081000	0.166431	2.959957
H	-0.610271	-0.139319	2.566239
H	-4.613513	-2.161533	2.114013
H	-5.575108	0.097153	2.379200
H	4.251295	-0.073414	-1.892326
H	4.880649	-1.656290	-2.327977
H	3.277719	-1.176997	-2.880109
H	1.703181	-2.131414	2.235308
H	0.370091	-2.204685	3.377609
H	0.052750	-2.419069	1.657347

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	1.829807
S1	P3	2.086647
S2	P3	1.922675
P3	O5	1.595376
P3	O4	1.600268
O4	C16	1.439795
O5	C17	1.443859
O6	C12	1.214340
N7	C10	1.441680
N7	N8	1.344632
N7	C12	1.386844
N8	N9	1.243332
N9	C13	1.382576
C10	H22	1.085080
C10	H23	1.089330
C11	C14	1.394461
C11	C12	1.451178
C11	C13	1.394180
C13	C15	1.396093
C14	C18	1.379342
C14	H24	1.081596
C15	C19	1.377916
C15	H25	1.081855
C16	C20	1.508452
C16	H27	1.089174
C16	H26	1.091912
C17	H28	1.092167
C17	C21	1.508491
C17	H29	1.089102
C18	C19	1.398591
C18	H30	1.081655
C19	H31	1.081859
C20	H32	1.089966
C20	H33	1.090933
C20	H34	1.090085
C21	H35	1.089706
C21	H36	1.090768
C21	H37	1.090007

Solvation input


CPCM Dielectric	-0.02987637Eh
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	-1994.76707737	Eh
Nuclear Repulsion	2328.27474798	Eh
Electronic Energy	-4323.04182535	Eh
One Electron Energy	-7373.61781227	Eh
Two Electron Energy	3050.57598692	Eh
Potential Energy	-3983.84355040	Eh
Kinetic Energy	1989.07647303	Eh
Virial Ratio	2.00286093
Dispersion correction	-0.022313618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.17013	-4.85414	-1.68401
y	-15.47040	13.65276	-1.81763
z	4.95019	-4.54866	0.40153
μ [Debye]			6.38032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76707737	Eh
Final Single Point Energy	-1994.78939099
CPCM Dielectric	-0.02987637	Eh
Nuclear Repulsion	2328.27474798	Eh
Dispersion correction	-0.022313618	Eh

Report data

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