Pyriproxyfen_CONF69_octanol

Title:	Pyriproxyfen_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349118
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF69_octanol
O	2.223110	1.419708	0.630459
O	4.102670	-0.457412	-0.257142
O	-3.019741	-0.234698	0.427680
N	2.212350	-1.762836	-0.106231
C	3.483022	0.402068	-1.216685
C	3.026802	1.670083	-0.504493
C	4.512050	0.733076	-2.276077
C	0.928050	1.054884	0.490381
C	0.236636	1.017628	-0.716565
C	0.269822	0.692979	1.663267
C	-1.733943	0.243967	0.424402
C	3.385515	-1.404009	0.365342
C	-1.086926	0.602139	-0.747556
C	-1.055826	0.298190	1.632973
C	-4.000730	0.439443	-0.239081
C	3.967866	-1.988199	1.495431
C	-5.051037	-0.323377	-0.735651
C	-4.001275	1.821695	-0.390767
C	3.262671	-2.980872	2.140242
C	1.538169	-2.717032	0.533050
C	2.011284	-3.360295	1.657889
C	-6.104490	0.300791	-1.385845
C	-5.058066	2.430460	-1.053510
C	-6.112140	1.679173	-1.554255
H	2.637728	-0.108586	-1.679926
H	3.899130	2.203967	-0.122023
H	2.530016	2.337068	-1.216793
H	4.081774	1.402951	-3.021158
H	5.388695	1.223674	-1.849665
H	4.839355	-0.167906	-2.795082
H	0.707526	1.286048	-1.652262
H	0.804243	0.720333	2.604871
H	-1.602950	0.556234	-1.698641
H	-1.558948	0.018688	2.550297
H	4.938360	-1.660399	1.843696
H	-5.039478	-1.399009	-0.609464
H	-3.192718	2.425138	0.001956
H	3.678834	-3.454171	3.020305
H	0.571599	-2.976011	0.114981
H	1.425693	-4.129399	2.141590
H	-6.920054	-0.298585	-1.769940
H	-5.054279	3.506406	-1.172796
H	-6.931533	2.162766	-2.069389

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.413055
O1	C8	1.352738
O2	C12	1.340837
O2	C5	1.429473
O3	C11	1.372009
O3	C15	1.364322
N4	C12	1.314326
N4	C20	1.331800
C5	C6	1.524210
C5	H25	1.090817
C5	C7	1.513531
C6	H26	1.091912
C6	H27	1.095005
C7	H30	1.090075
C7	H28	1.090420
C7	H29	1.091339
C8	C9	1.391460
C8	C10	1.392803
C9	C13	1.387591
C9	H31	1.081349
C10	H32	1.083038
C10	C14	1.383517
C11	C14	1.386877
C11	C13	1.385786
C12	C16	1.399111
C13	H33	1.083028
C14	H34	1.082930
C15	C17	1.389828
C15	C18	1.390550
C16	H35	1.081943
C16	C19	1.377854
C17	H36	1.083070
C17	C22	1.386399
C18	H37	1.082654
C18	C23	1.388031
C19	C21	1.393770
C19	H38	1.082458
C20	C21	1.379452
C20	H39	1.084486
C21	H40	1.080928
C22	H41	1.082555
C22	C24	1.388653
C23	H42	1.082545
C23	C24	1.387894
C24	H43	1.081957

Solvation input


CPCM Dielectric	-0.02516237Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07498788	Eh
Nuclear Repulsion	1953.98131095	Eh
Electronic Energy	-3008.05629883	Eh
One Electron Energy	-5315.61144105	Eh
Two Electron Energy	2307.55514222	Eh
Potential Energy	-2103.57348780	Eh
Kinetic Energy	1049.49849992	Eh
Virial Ratio	2.00436064
Dispersion correction	-0.020914702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.05073	-4.57788	0.47285
y	3.53659	-3.17196	0.36463
z	-6.84933	6.29379	-0.55555
μ [Debye]			2.07305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07498788	Eh
Final Single Point Energy	-1054.09590258
CPCM Dielectric	-0.02516237	Eh
Nuclear Repulsion	1953.98131095	Eh
Dispersion correction	-0.020914702	Eh

Report data

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