Azinphos-ethyl_CONF275_octanol

Title:	Azinphos-ethyl_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387470
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_CONF275_octanol
S	1.567352	1.722868	-1.389224
S	3.900213	0.513761	0.596452
P	2.209980	0.116012	-0.229185
O	2.140295	-1.101097	-1.251737
O	1.007270	-0.234159	0.772662
O	-1.071444	-1.356129	-1.537915
N	-1.047600	0.901434	-1.247807
N	-1.493456	2.042275	-0.692515
N	-2.368889	2.027627	0.190881
C	0.032878	1.115056	-2.178985
C	-2.495918	-0.393377	0.094764
C	-1.493357	-0.378606	-0.953437
C	-2.891370	0.827995	0.638556
C	-3.031573	-1.585400	0.581237
C	-3.826970	0.866595	1.673778
C	2.685073	-2.407091	-0.944763
C	0.736718	0.573812	1.934671
C	-3.951592	-1.541101	1.607625
C	-4.347650	-0.315633	2.153472
C	1.691029	-3.297511	-0.241963
C	-0.081113	-0.233524	2.907241
H	0.220869	0.205855	-2.740160
H	-0.242118	1.900138	-2.882155
H	-2.720705	-2.533024	0.162302
H	-4.122913	1.821778	2.087150
H	2.964888	-2.824928	-1.910563
H	3.597834	-2.291508	-0.355634
H	1.679632	0.882151	2.393024
H	0.206377	1.476958	1.623647
H	-4.369060	-2.460086	1.996426
H	-5.068193	-0.297090	2.960373
H	0.772088	-3.410312	-0.816022
H	2.135134	-4.287787	-0.129483
H	1.440613	-2.935760	0.754763
H	0.463753	-1.113855	3.250993
H	-0.303673	0.383817	3.778425
H	-1.030160	-0.556432	2.479419

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	2.083422
S1	C10	1.829691
S2	P3	1.922698
P3	O5	1.604004
P3	O4	1.591170
O4	C16	1.447977
O5	C17	1.440930
O6	C12	1.214568
N7	N8	1.344862
N7	C12	1.387031
N7	C10	1.442276
N8	N9	1.243779
N9	C13	1.382938
C10	H22	1.084852
C10	H23	1.089231
C11	C14	1.394454
C11	C12	1.450542
C11	C13	1.394217
C13	C15	1.395895
C14	C18	1.379083
C14	H24	1.081729
C15	H25	1.082050
C15	C19	1.377997
C16	H27	1.092504
C16	H26	1.088877
C16	C20	1.508277
C17	C21	1.505500
C17	H28	1.092816
C17	H29	1.092552
C18	C19	1.398779
C18	H30	1.081656
C19	H31	1.081950
C20	H33	1.091113
C20	H34	1.089511
C20	H32	1.089367
C21	H35	1.090884
C21	H36	1.090690
C21	H37	1.089950

Solvation input


CPCM Dielectric	-0.02907736Eh
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	-1994.76880933	Eh
Nuclear Repulsion	2341.32226755	Eh
Electronic Energy	-4336.09107688	Eh
One Electron Energy	-7399.23305217	Eh
Two Electron Energy	3063.14197529	Eh
Potential Energy	-3983.83190954	Eh
Kinetic Energy	1989.06310022	Eh
Virial Ratio	2.00286854
Dispersion correction	-0.023375203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23028	3.65410	-2.57618
y	-15.40938	14.07369	-1.33569
z	11.61655	-10.58993	1.02662
μ [Debye]			7.82393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76880933	Eh
Final Single Point Energy	-1994.79218453
CPCM Dielectric	-0.02907736	Eh
Nuclear Repulsion	2341.32226755	Eh
Dispersion correction	-0.023375203	Eh

Report data

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