Pyriproxyfen_CONF157_octanol

Title:	Pyriproxyfen_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349216
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_CONF157_octanol
O	2.134635	1.746147	-1.264833
O	3.023493	-0.352179	0.538026
O	-2.749223	0.337832	0.858581
N	3.523739	-2.381697	-0.418152
C	3.898774	0.318465	-0.371407
C	3.350502	1.723365	-0.537397
C	5.314978	0.337325	0.169776
C	0.957001	1.417394	-0.677033
C	-0.007999	0.859797	-1.513137
C	0.646962	1.643661	0.659838
C	-1.554772	0.737302	0.313049
C	2.846381	-1.674256	0.459500
C	-1.257517	0.519310	-1.025031
C	-0.607806	1.305472	1.148115
C	-3.924475	0.758946	0.309430
C	1.918519	-2.232002	1.347677
C	-4.061156	1.975683	-0.349283
C	-5.022729	-0.076091	0.479415
C	1.714695	-3.592518	1.289635
C	3.309943	-3.697035	-0.464122
C	2.424506	-4.355035	0.362721
C	-5.307174	2.346424	-0.836619
C	-6.261651	0.312164	-0.006414
C	-6.411394	1.522417	-0.670807
H	3.880639	-0.183618	-1.342087
H	3.268795	2.230167	0.429192
H	4.056254	2.298684	-1.138145
H	5.692972	-0.675180	0.308967
H	5.980731	0.842036	-0.531102
H	5.371576	0.859158	1.126657
H	0.228559	0.681274	-2.554770
H	1.364092	2.080878	1.340955
H	-1.987769	0.072132	-1.688270
H	-0.841516	1.478785	2.191216
H	1.384732	-1.605707	2.050262
H	-3.214463	2.637757	-0.479298
H	-4.903562	-1.021986	0.993391
H	1.006100	-4.061395	1.960265
H	3.885404	-4.245865	-1.201069
H	2.290459	-5.424949	0.287639
H	-5.410829	3.295537	-1.346952
H	-7.112935	-0.342494	0.130178
H	-7.378579	1.820443	-1.053480

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	1.417044
O1	C8	1.356617
O2	C5	1.429318
O2	C12	1.336197
O3	C15	1.363863
O3	C11	1.372550
N4	C20	1.333393
N4	C12	1.315127
C5	C7	1.516202
C5	H25	1.092994
C5	C6	1.517201
C6	H27	1.090860
C6	H26	1.094449
C7	H30	1.091391
C7	H29	1.090500
C7	H28	1.089688
C8	C9	1.393273
C8	C10	1.390879
C9	H31	1.082973
C9	C13	1.384007
C10	C14	1.388247
C10	H32	1.081367
C11	C13	1.387926
C11	C14	1.384520
C12	C16	1.400310
C13	H33	1.083108
C14	H34	1.082921
C15	C18	1.390088
C15	C17	1.390336
C16	H35	1.082035
C16	C19	1.376923
C17	H36	1.082652
C17	C22	1.388347
C18	H37	1.083093
C18	C23	1.386254
C19	H38	1.082450
C19	C21	1.394429
C20	C21	1.378634
C20	H39	1.084187
C21	H40	1.080889
C22	H41	1.082589
C22	C24	1.387726
C23	H42	1.082552
C23	C24	1.388724
C24	H43	1.081991

Solvation input


CPCM Dielectric	-0.02372468Eh
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	-1054.07460922	Eh
Nuclear Repulsion	1925.04615632	Eh
Electronic Energy	-2979.12076554	Eh
One Electron Energy	-5257.57399839	Eh
Two Electron Energy	2278.45323285	Eh
Potential Energy	-2103.56399353	Eh
Kinetic Energy	1049.48938431	Eh
Virial Ratio	2.00436901
Dispersion correction	-0.019633587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20294	-6.68546	0.51749
y	0.87514	-0.96140	-0.08626
z	-0.30614	0.57407	0.26794
μ [Debye]			1.49735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07460922	Eh
Final Single Point Energy	-1054.09424281
CPCM Dielectric	-0.02372468	Eh
Nuclear Repulsion	1925.04615632	Eh
Dispersion correction	-0.019633587	Eh

Report data

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