Azinphos-ethyl_CONF177_octanol

Title:	Azinphos-ethyl_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387483
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_CONF177_octanol
S	1.592204	0.490378	-1.827367
S	3.623622	-0.852160	0.358096
P	1.920325	0.022479	0.182553
O	0.624342	-0.763748	0.688712
O	1.665713	1.366464	1.002993
O	-1.425655	-0.509701	-2.566280
N	-0.979263	1.087251	-1.025995
N	-1.193647	1.735157	0.134362
N	-2.057311	1.338501	0.935766
C	0.131588	1.601276	-1.780705
C	-2.657683	-0.497913	-0.531639
C	-1.669220	-0.023773	-1.480313
C	-2.806098	0.210883	0.660404
C	-3.429167	-1.634392	-0.773132
C	-3.731670	-0.209626	1.617578
C	0.589454	-2.199225	0.824195
C	2.590970	2.470838	0.915768
C	-4.336414	-2.048105	0.179051
C	-4.487237	-1.334971	1.373139
C	0.540487	-2.922366	-0.498280
C	3.363855	2.604047	2.202740
H	-0.140137	1.745903	-2.825500
H	0.406275	2.562767	-1.356993
H	-3.311439	-2.184394	-1.697066
H	-3.836970	0.353763	2.535390
H	1.448787	-2.523971	1.413451
H	-0.308247	-2.395775	1.408216
H	3.267761	2.345333	0.066758
H	1.985754	3.356731	0.724607
H	-4.937529	-2.929958	0.003294
H	-5.204352	-1.670670	2.110441
H	1.447355	-2.771514	-1.083813
H	0.451427	-3.992016	-0.304171
H	-0.316486	-2.623080	-1.100219
H	3.980270	1.725394	2.391142
H	4.023410	3.469924	2.136681
H	2.699567	2.754464	3.053846

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	1.835666
S1	P3	2.089586
S2	P3	1.922766
P3	O5	1.595069
P3	O4	1.598099
O4	C16	1.442278
O5	C17	1.443382
O6	C12	1.214403
N7	C10	1.437984
N7	N8	1.346169
N7	C12	1.384493
N8	N9	1.243181
N9	C13	1.381314
C10	H23	1.086025
C10	H22	1.089196
C11	C13	1.394771
C11	C12	1.449776
C11	C14	1.394665
C13	C15	1.396314
C14	H24	1.081673
C14	C18	1.378734
C15	H25	1.082069
C15	C19	1.377328
C16	H26	1.091392
C16	C20	1.508069
C16	H27	1.088843
C17	H28	1.092985
C17	H29	1.089787
C17	C21	1.507114
C18	H30	1.081617
C18	C19	1.398983
C19	H31	1.081925
C20	H32	1.089961
C20	H33	1.090762
C20	H34	1.089176
C21	H36	1.090468
C21	H35	1.089722
C21	H37	1.090085

Solvation input


CPCM Dielectric	-0.02966840Eh
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	-1994.76692177	Eh
Nuclear Repulsion	2341.90146285	Eh
Electronic Energy	-4336.66838463	Eh
One Electron Energy	-7400.72233144	Eh
Two Electron Energy	3064.05394682	Eh
Potential Energy	-3983.85266266	Eh
Kinetic Energy	1989.08574089	Eh
Virial Ratio	2.00285618
Dispersion correction	-0.022578550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00465	-2.07347	-2.06882
y	-2.51814	2.69260	0.17446
z	7.48378	-6.79516	0.68862
μ [Debye]			5.55988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76692177	Eh
Final Single Point Energy	-1994.78950032
CPCM Dielectric	-0.0296684	Eh
Nuclear Repulsion	2341.90146285	Eh
Dispersion correction	-0.022578550	Eh

Report data

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