Pyriproxyfen_CONF465_octanol

Title:	Pyriproxyfen_CONF465_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349149
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_CONF465_octanol
O	1.254600	-0.017292	-0.539746
O	3.441390	-1.160996	0.697063
O	-4.230315	0.372602	-0.454574
N	5.269856	-1.781628	-0.549398
C	3.507086	0.163979	0.164021
C	2.108106	0.722619	0.308468
C	4.511553	1.005607	0.926956
C	-0.080725	0.173441	-0.467848
C	-0.717874	0.989893	0.460546
C	-0.850043	-0.521766	-1.400720
C	-2.861038	0.387338	-0.452964
C	4.341602	-2.079038	0.333701
C	-2.105421	1.084510	0.474767
C	-2.226779	-0.409169	-1.399262
C	-4.957757	1.476516	-0.114922
C	4.227322	-3.337182	0.937229
C	-4.593617	2.766262	-0.484717
C	-6.139997	1.249314	0.578444
C	5.137975	-4.305163	0.578413
C	6.141786	-2.732012	-0.887678
C	6.125473	-4.005218	-0.359225
C	-5.420547	3.827255	-0.142916
C	-6.961828	2.318306	0.902354
C	-6.604306	3.612404	0.549832
H	3.780702	0.128646	-0.893972
H	1.794581	0.651109	1.356252
H	2.107373	1.781763	0.028569
H	5.512493	0.581097	0.857876
H	4.554452	2.012398	0.510393
H	4.245246	1.085935	1.982228
H	-0.161689	1.555958	1.195191
H	-0.359632	-1.152425	-2.132026
H	-2.578143	1.705987	1.224715
H	-2.815125	-0.952540	-2.128216
H	3.444976	-3.528497	1.659663
H	-3.679420	2.949242	-1.035256
H	-6.413605	0.238418	0.854653
H	5.083519	-5.289872	1.024557
H	6.890551	-2.449732	-1.619151
H	6.857497	-4.739278	-0.665077
H	-5.135168	4.831584	-0.428775
H	-7.883871	2.135451	1.439389
H	-7.244123	4.445663	0.808936

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	C8	1.350793
O1	C6	1.412589
O2	C5	1.429688
O2	C12	1.336119
O3	C15	1.364977
O3	C11	1.369357
N4	C12	1.315284
N4	C20	1.333389
C5	C6	1.513304
C5	H25	1.093372
C5	C7	1.516365
C6	H27	1.095504
C6	H26	1.096021
C7	H29	1.090410
C7	H28	1.089432
C7	H30	1.091316
C8	C10	1.394781
C8	C9	1.390852
C9	C13	1.390842
C9	H31	1.081422
C10	C14	1.381333
C10	H32	1.083071
C11	C13	1.384807
C11	C14	1.390032
C12	C16	1.400083
C13	H33	1.082646
C14	H34	1.082948
C15	C17	1.390249
C15	C18	1.389269
C16	H35	1.081932
C16	C19	1.376599
C17	H36	1.082742
C17	C22	1.387929
C18	H37	1.083081
C18	C23	1.386747
C19	H38	1.082433
C19	C21	1.394376
C20	H39	1.084151
C20	C21	1.378616
C21	H40	1.080856
C22	H41	1.082512
C22	C24	1.388289
C23	H42	1.082592
C23	C24	1.388086
C24	H43	1.082045

Solvation input


CPCM Dielectric	-0.02471328Eh
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	-1054.07819355	Eh
Nuclear Repulsion	1817.63408653	Eh
Electronic Energy	-2871.71228008	Eh
One Electron Energy	-5042.46238919	Eh
Two Electron Energy	2170.75010912	Eh
Potential Energy	-2103.56367849	Eh
Kinetic Energy	1049.48548493	Eh
Virial Ratio	2.00437615
Dispersion correction	-0.016916647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52966	-6.80412	0.72554
y	5.77265	-5.27346	0.49919
z	3.91179	-3.20438	0.70740
μ [Debye]			2.87124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07819355	Eh
Final Single Point Energy	-1054.0951102
CPCM Dielectric	-0.02471328	Eh
Nuclear Repulsion	1817.63408653	Eh
Dispersion correction	-0.016916647	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License