Azinphos-ethyl_CONF421_octanol

Title:	Azinphos-ethyl_CONF421_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387444
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_CONF421_octanol
S	1.162043	1.031572	-1.573146
S	3.541585	-1.207489	-1.172523
P	2.186294	-0.202944	-0.247736
O	0.989797	-1.012355	0.433956
O	2.681650	0.703891	0.976330
O	-1.982055	1.346237	-2.113579
N	-1.087380	1.275026	-0.037213
N	-1.072851	0.913365	1.256169
N	-1.987186	0.216027	1.732204
C	0.078422	2.002224	-0.465871
C	-3.112751	0.122858	-0.416872
C	-2.061339	0.953310	-0.967405
C	-3.024665	-0.223140	0.931652
C	-4.169592	-0.345613	-1.196959
C	-3.995562	-1.044540	1.508847
C	1.268289	-1.995275	1.458108
C	4.000609	1.279536	1.044650
C	-5.122759	-1.157802	-0.621084
C	-5.033925	-1.507141	0.730917
C	0.066676	-2.891013	1.602396
C	4.209375	2.399855	0.055900
H	-0.208665	2.880849	-1.040927
H	0.621224	2.331536	0.415900
H	-4.234266	-0.075610	-2.242491
H	-3.914111	-1.308239	2.555122
H	2.149064	-2.577801	1.176420
H	1.486580	-1.478553	2.394231
H	4.086976	1.643729	2.067362
H	4.743837	0.491984	0.905466
H	-5.944287	-1.530694	-1.217869
H	-5.787394	-2.149119	1.167549
H	0.280955	-3.649195	2.356366
H	-0.814156	-2.337970	1.929117
H	-0.165755	-3.404600	0.669091
H	5.178898	2.860732	0.249593
H	4.217123	2.044174	-0.974482
H	3.448157	3.174252	0.153688

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	1.828239
S1	P3	2.080825
S2	P3	1.923839
P3	O5	1.601894
P3	O4	1.597328
O4	C16	1.446574
O5	C17	1.440725
O6	C12	1.214246
N7	N8	1.343074
N7	C12	1.384686
N7	C10	1.439326
N8	N9	1.244547
N9	C13	1.382069
C10	H23	1.086554
C10	H22	1.088619
C11	C13	1.394988
C11	C12	1.448518
C11	C14	1.394602
C13	C15	1.396601
C14	C18	1.378336
C14	H24	1.081768
C15	C19	1.377451
C15	H25	1.082064
C16	C20	1.505669
C16	H27	1.091320
C16	H26	1.092909
C17	H28	1.089053
C17	C21	1.508749
C17	H29	1.091787
C18	C19	1.399227
C18	H30	1.081716
C19	H31	1.081896
C20	H32	1.090516
C20	H33	1.090169
C20	H34	1.090346
C21	H35	1.090825
C21	H36	1.090072
C21	H37	1.090278

Solvation input


CPCM Dielectric	-0.02919467Eh
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	-1994.77011306	Eh
Nuclear Repulsion	2276.69914524	Eh
Electronic Energy	-4271.46925830	Eh
One Electron Energy	-7270.37366143	Eh
Two Electron Energy	2998.90440314	Eh
Potential Energy	-3983.84939083	Eh
Kinetic Energy	1989.07927777	Eh
Virial Ratio	2.00286104
Dispersion correction	-0.020174835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16041	-4.57528	-1.41487
y	-2.93801	3.09823	0.16022
z	10.66557	-8.61949	2.04608
μ [Debye]			6.33616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.77011306	Eh
Final Single Point Energy	-1994.79028789
CPCM Dielectric	-0.02919467	Eh
Nuclear Repulsion	2276.69914524	Eh
Dispersion correction	-0.020174835	Eh

Report data

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