Azinphos-ethyl_CONF211_octanol

Title:	Azinphos-ethyl_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387477
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_CONF211_octanol
S	1.431120	0.722962	-2.159513
S	3.768946	-0.801330	-0.439872
P	2.094411	0.129731	-0.278553
O	0.891130	-0.691541	0.397327
O	2.059999	1.486024	0.554214
O	-1.676496	-0.205905	-2.524546
N	-0.982945	1.245281	-0.930276
N	-1.006785	1.777197	0.305365
N	-1.745812	1.307130	1.188321
C	0.009929	1.826403	-1.793621
C	-2.583463	-0.385537	-0.334684
C	-1.748609	0.180274	-1.375782
C	-2.540027	0.207478	0.926895
C	-3.377993	-1.510103	-0.556436
C	-3.302853	-0.313533	1.974205
C	0.621500	-2.062833	0.041910
C	2.695392	1.626930	1.846167
C	-4.120543	-2.025548	0.484653
C	-4.083903	-1.425620	1.748127
C	-0.117999	-2.722237	1.175782
C	1.914632	0.975652	2.960898
H	-0.413164	2.062529	-2.769022
H	0.360498	2.744578	-1.332063
H	-3.403508	-1.973389	-1.533638
H	-3.262025	0.158468	2.947037
H	0.033023	-2.080073	-0.878137
H	1.561297	-2.583800	-0.154992
H	3.712076	1.231475	1.791091
H	2.763129	2.702768	1.997171
H	-4.737117	-2.899907	0.325416
H	-4.674011	-1.840334	2.554572
H	-1.057527	-2.217899	1.402924
H	-0.352887	-3.749298	0.894351
H	0.487635	-2.754514	2.081699
H	1.931941	-0.112001	2.900896
H	2.369112	1.257029	3.911703
H	0.877397	1.310985	2.975085

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	2.080838
S1	C10	1.836094
S2	P3	1.922750
P3	O4	1.605985
P3	O5	1.591922
O4	C16	1.442034
O5	C17	1.446624
O6	C12	1.214081
N7	N8	1.345478
N7	C12	1.385264
N7	C10	1.438355
N8	N9	1.243678
N9	C13	1.381432
C10	H23	1.085808
C10	H22	1.089114
C11	C14	1.394669
C11	C12	1.449486
C11	C13	1.394681
C13	C15	1.396501
C14	C18	1.378742
C14	H24	1.081762
C15	H25	1.082060
C15	C19	1.377639
C16	C20	1.505768
C16	H27	1.092426
C16	H26	1.092286
C17	C21	1.508766
C17	H29	1.088493
C17	H28	1.092275
C18	C19	1.399151
C18	H30	1.081676
C19	H31	1.081928
C20	H34	1.090193
C20	H32	1.090258
C20	H33	1.090518
C21	H36	1.090759
C21	H37	1.090186
C21	H35	1.089444

Solvation input


CPCM Dielectric	-0.02868411Eh
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	-1994.76824087	Eh
Nuclear Repulsion	2358.98506602	Eh
Electronic Energy	-4353.75330689	Eh
One Electron Energy	-7434.56392930	Eh
Two Electron Energy	3080.81062241	Eh
Potential Energy	-3983.84131020	Eh
Kinetic Energy	1989.07306933	Eh
Virial Ratio	2.00286323
Dispersion correction	-0.023819291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.43027	3.05709	-2.37318
y	-8.08556	7.69457	-0.39099
z	16.63527	-14.83105	1.80422
μ [Debye]			7.64235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76824087	Eh
Final Single Point Energy	-1994.79206016
CPCM Dielectric	-0.02868411	Eh
Nuclear Repulsion	2358.98506602	Eh
Dispersion correction	-0.023819291	Eh

Report data

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