Azinphos-ethyl_CONF419_octanol

Title:	Azinphos-ethyl_CONF419_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387445
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_CONF419_octanol
S	1.185475	1.032416	-1.604747
S	3.547293	-1.211841	-1.129104
P	2.169157	-0.200434	-0.247875
O	0.952510	-1.009183	0.398702
O	2.627423	0.709767	0.987829
O	-1.963107	1.279737	-2.155000
N	-1.068970	1.290487	-0.077176
N	-1.048622	0.969903	1.227196
N	-1.953949	0.277041	1.726283
C	0.086605	2.020299	-0.528305
C	-3.075968	0.095439	-0.419082
C	-2.036533	0.922741	-0.996729
C	-2.985690	-0.201565	0.940937
C	-4.125445	-0.414365	-1.183159
C	-3.947694	-1.013465	1.545958
C	1.203031	-1.985447	1.436591
C	3.942830	1.287772	1.094012
C	-5.069632	-1.217063	-0.579842
C	-4.979432	-1.516074	0.784108
C	0.003162	-2.888247	1.547372
C	4.180708	2.403451	0.106481
H	-0.211746	2.876928	-1.130345
H	0.624142	2.383486	0.343172
H	-4.191591	-0.183059	-2.237829
H	-3.864685	-1.238513	2.601116
H	2.095797	-2.564057	1.186319
H	1.388119	-1.462757	2.376586
H	3.996911	1.657334	2.117012
H	4.690914	0.500451	0.982160
H	-5.885500	-1.621115	-1.163995
H	-5.726152	-2.150526	1.242772
H	0.199282	-3.642319	2.310401
H	-0.890852	-2.340290	1.845454
H	-0.198017	-3.406612	0.609486
H	4.219519	2.042758	-0.921452
H	3.416261	3.177589	0.177694
H	5.143566	2.866142	0.327019

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	1.828156
S1	P3	2.080541
S2	P3	1.923218
P3	O5	1.601698
P3	O4	1.597613
O4	C16	1.446743
O5	C17	1.440715
O6	C12	1.214261
N7	N8	1.343345
N7	C12	1.384555
N7	C10	1.439269
N8	N9	1.244493
N9	C13	1.382144
C10	H23	1.086427
C10	H22	1.088705
C11	C13	1.394996
C11	C12	1.448630
C11	C14	1.394674
C13	C15	1.396669
C14	C18	1.378334
C14	H24	1.081761
C15	C19	1.377503
C15	H25	1.082079
C16	C20	1.505658
C16	H27	1.091354
C16	H26	1.092912
C17	H28	1.089050
C17	C21	1.508822
C17	H29	1.091794
C18	C19	1.399251
C18	H30	1.081727
C19	H31	1.081893
C20	H32	1.090551
C20	H33	1.090124
C20	H34	1.090324
C21	H37	1.090787
C21	H35	1.090070
C21	H36	1.090294

Solvation input


CPCM Dielectric	-0.02936020Eh
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	-1994.76998279	Eh
Nuclear Repulsion	2282.79012645	Eh
Electronic Energy	-4277.56010924	Eh
One Electron Energy	-7282.55097742	Eh
Two Electron Energy	3004.99086818	Eh
Potential Energy	-3983.85051230	Eh
Kinetic Energy	1989.08052950	Eh
Virial Ratio	2.00286034
Dispersion correction	-0.020410130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.81262	-4.25796	-1.44533
y	-2.94641	3.11985	0.17344
z	10.78386	-8.72724	2.05662
μ [Debye]			6.40450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76998279	Eh
Final Single Point Energy	-1994.79039292
CPCM Dielectric	-0.0293602	Eh
Nuclear Repulsion	2282.79012645	Eh
Dispersion correction	-0.020410130	Eh

Report data

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