Azinphos-ethyl_CONF301_octanol

Title:	Azinphos-ethyl_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387467
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_CONF301_octanol
S	1.602464	1.437595	-1.702832
S	3.614458	0.847106	0.841864
P	1.925240	0.373851	0.060145
O	1.693492	-1.169807	-0.293647
O	0.609493	0.692928	0.905030
O	-1.175055	-1.643404	-1.537325
N	-1.014158	0.629112	-1.476098
N	-1.388945	1.842695	-1.033411
N	-2.231341	1.963818	-0.127506
C	0.085574	0.682639	-2.406759
C	-2.487409	-0.442172	0.027738
C	-1.521059	-0.588075	-1.044944
C	-2.794452	0.846690	0.460502
C	-3.073932	-1.547881	0.641928
C	-3.687533	1.039577	1.515894
C	2.637427	-1.900836	-1.099527
C	0.540959	0.546616	2.339099
C	-3.953631	-1.351079	1.685913
C	-4.257787	-0.058069	2.123490
C	2.180039	-3.333646	-1.175762
C	0.414644	-0.893143	2.769337
H	0.293549	-0.315156	-2.777754
H	-0.167520	1.320487	-3.253487
H	-2.833897	-2.547299	0.304941
H	-3.915022	2.046309	1.841210
H	2.687456	-1.453118	-2.095740
H	3.629425	-1.828769	-0.648230
H	1.414581	1.020612	2.791391
H	-0.338102	1.119712	2.629969
H	-4.411733	-2.202573	2.170978
H	-4.948267	0.080524	2.944774
H	2.883195	-3.899039	-1.786953
H	2.149016	-3.795646	-0.188660
H	1.195054	-3.417778	-1.633995
H	1.318591	-1.466333	2.562740
H	0.247248	-0.923631	3.846567
H	-0.430529	-1.384498	2.286681

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	1.834783
S1	P3	2.084184
S2	P3	1.920550
P3	O5	1.595879
P3	O4	1.600549
O4	C16	1.440437
O5	C17	1.443142
O6	C12	1.214857
N7	C10	1.441668
N7	N8	1.345073
N7	C12	1.387223
N8	N9	1.242966
N9	C13	1.382325
C10	H22	1.084659
C10	H23	1.089888
C11	C14	1.394213
C11	C12	1.451126
C11	C13	1.393817
C13	C15	1.395941
C14	C18	1.379314
C14	H24	1.081672
C15	H25	1.082170
C15	C19	1.378111
C16	H27	1.092210
C16	H26	1.093341
C16	C20	1.505975
C17	H28	1.091996
C17	C21	1.507968
C17	H29	1.088941
C18	C19	1.398520
C18	H30	1.081752
C19	H31	1.081886
C20	H34	1.089611
C20	H32	1.089794
C20	H33	1.090310
C21	H36	1.090585
C21	H35	1.090114
C21	H37	1.090277

Solvation input


CPCM Dielectric	-0.02928075Eh
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	-1994.76686345	Eh
Nuclear Repulsion	2354.07592828	Eh
Electronic Energy	-4348.84279173	Eh
One Electron Energy	-7424.96974998	Eh
Two Electron Energy	3076.12695825	Eh
Potential Energy	-3983.84375929	Eh
Kinetic Energy	1989.07689584	Eh
Virial Ratio	2.00286061
Dispersion correction	-0.023141322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52420	0.44476	-2.07944
y	-17.41934	15.89528	-1.52407
z	8.31253	-7.65468	0.65785
μ [Debye]			6.76309

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76686345	Eh
Final Single Point Energy	-1994.79000477
CPCM Dielectric	-0.02928075	Eh
Nuclear Repulsion	2354.07592828	Eh
Dispersion correction	-0.023141322	Eh

Report data

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