Pyriproxyfen_CONF306_octanol

Title:	Pyriproxyfen_CONF306_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349182
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_CONF306_octanol
O	1.527138	1.169807	1.174294
O	3.735267	-0.535719	0.784725
O	-3.401655	0.287985	-1.115195
N	3.683998	-2.310343	-0.676451
C	3.330033	0.351953	-0.262037
C	2.677715	1.531757	0.434096
C	4.521234	0.809521	-1.081061
C	0.351429	0.968069	0.540324
C	0.126082	1.174777	-0.817070
C	-0.703484	0.533379	1.345531
C	-2.178593	0.541568	-0.545125
C	3.933627	-1.831955	0.522838
C	-1.141744	0.969446	-1.351027
C	-1.957740	0.317371	0.808894
C	-4.497259	0.977318	-0.687865
C	4.403754	-2.619481	1.581013
C	-5.732221	0.385526	-0.928854
C	-4.423827	2.221845	-0.072435
C	4.609284	-3.959876	1.341266
C	3.884324	-3.610955	-0.890344
C	4.345079	-4.480658	0.075122
C	-6.893123	1.039937	-0.547852
C	-5.596250	2.860710	0.310144
C	-6.833690	2.277737	0.079545
H	2.611969	-0.154544	-0.911961
H	3.369568	1.960914	1.161588
H	2.458114	2.316842	-0.295220
H	5.249722	1.339620	-0.464927
H	5.022241	-0.031881	-1.557959
H	4.192564	1.485078	-1.871855
H	0.910092	1.503003	-1.485462
H	-0.533066	0.360297	2.400973
H	-1.308120	1.139058	-2.407526
H	-2.760082	-0.028061	1.449340
H	4.598076	-2.182509	2.551485
H	-5.780462	-0.582253	-1.412435
H	-3.470771	2.700922	0.110938
H	4.974878	-4.599895	2.133955
H	3.665666	-3.967795	-1.890538
H	4.495501	-5.526949	-0.150708
H	-7.850382	0.571346	-0.737202
H	-5.532903	3.828210	0.791541
H	-7.741635	2.782079	0.382717

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	1.415178
O1	C8	1.350891
O2	C5	1.431044
O2	C12	1.337221
O3	C11	1.373013
O3	C15	1.363136
N4	C12	1.315091
N4	C20	1.333219
C5	C6	1.517253
C5	C7	1.516288
C5	H25	1.092958
C6	H27	1.093840
C6	H26	1.091825
C7	H28	1.091476
C7	H29	1.089219
C7	H30	1.090760
C8	C10	1.396480
C8	C9	1.391412
C9	H31	1.081273
C9	C13	1.390918
C10	H32	1.083032
C10	C14	1.381230
C11	C13	1.381164
C11	C14	1.390111
C12	C16	1.400340
C13	H33	1.082885
C14	H34	1.083165
C15	C18	1.390321
C15	C17	1.390476
C16	C19	1.377091
C16	H35	1.081906
C17	H36	1.082947
C17	C22	1.386041
C18	H37	1.082338
C18	C23	1.388917
C19	H38	1.082423
C19	C21	1.394324
C20	C21	1.378696
C20	H39	1.084221
C21	H40	1.080903
C22	C24	1.388995
C22	H41	1.082486
C23	C24	1.387188
C23	H42	1.082503
C24	H43	1.081960

Solvation input


CPCM Dielectric	-0.02536403Eh
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	-1054.07738209	Eh
Nuclear Repulsion	1860.58818824	Eh
Electronic Energy	-2914.66557033	Eh
One Electron Energy	-5128.39374545	Eh
Two Electron Energy	2213.72817512	Eh
Potential Energy	-2103.56346851	Eh
Kinetic Energy	1049.48608642	Eh
Virial Ratio	2.00437480
Dispersion correction	-0.017954756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51258	-5.57255	0.94003
y	3.24438	-3.08287	0.16151
z	-2.06185	2.07111	0.00926
μ [Debye]			2.42450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07738209	Eh
Final Single Point Energy	-1054.09533685
CPCM Dielectric	-0.02536403	Eh
Nuclear Repulsion	1860.58818824	Eh
Dispersion correction	-0.017954756	Eh

Report data

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