Pyriproxyfen_CONF410_octanol

Title:	Pyriproxyfen_CONF410_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349161
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_CONF410_octanol
O	1.177321	-0.082959	-0.267758
O	3.697404	-0.887844	0.496116
O	-3.659392	2.339886	0.730247
N	4.683783	-2.705870	-0.507698
C	3.483528	-0.287156	-0.783852
C	2.324729	0.668181	-0.610878
C	4.722519	0.453083	-1.250430
C	0.016687	0.569727	-0.052363
C	-1.071667	-0.218309	0.328536
C	-0.150435	1.943917	-0.184685
C	-2.464632	1.731165	0.434218
C	4.320731	-2.067665	0.583839
C	-2.302613	0.356948	0.575234
C	-1.395406	2.517710	0.052132
C	-4.787825	1.973893	0.056770
C	4.548370	-2.561328	1.874118
C	-4.768196	1.428891	-1.222177
C	-5.996269	2.207570	0.703609
C	5.184525	-3.776900	1.992524
C	5.296063	-3.882523	-0.374841
C	5.572866	-4.464952	0.843641
C	-5.969294	1.110709	-1.842677
C	-7.186340	1.890981	0.067474
C	-7.181091	1.335467	-1.205694
H	3.211877	-1.053466	-1.514329
H	2.553603	1.409640	0.164124
H	2.173195	1.204205	-1.554136
H	4.538639	0.921593	-2.217901
H	5.009616	1.234226	-0.544657
H	5.565686	-0.225750	-1.371999
H	-0.942794	-1.287883	0.439515
H	0.665845	2.589923	-0.477707
H	-3.133393	-0.266711	0.882361
H	-1.520632	3.587848	-0.056513
H	4.231403	-1.998512	2.742084
H	-3.833978	1.253232	-1.740149
H	-5.999472	2.634768	1.698850
H	5.379493	-4.190687	2.973610
H	5.579810	-4.376592	-1.297275
H	6.075381	-5.420389	0.897456
H	-5.949984	0.686116	-2.838319
H	-8.123878	2.074048	0.576892
H	-8.111902	1.083794	-1.696682

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	1.413679
O1	C8	1.348876
O2	C5	1.429995
O2	C12	1.337239
O3	C11	1.373181
O3	C15	1.364142
N4	C20	1.333060
N4	C12	1.315510
C5	H25	1.092988
C5	C6	1.511755
C5	C7	1.516822
C6	H26	1.096710
C6	H27	1.095454
C7	H28	1.090557
C7	H30	1.089277
C7	H29	1.091203
C8	C9	1.396639
C8	C10	1.390625
C9	H31	1.083011
C9	C13	1.380945
C10	H32	1.081434
C10	C14	1.391141
C11	C14	1.381263
C11	C13	1.390902
C12	C16	1.400122
C13	H33	1.083270
C14	H34	1.082904
C15	C17	1.390366
C15	C18	1.390447
C16	C19	1.377072
C16	H35	1.081940
C17	C22	1.388847
C17	H36	1.082550
C18	H37	1.083057
C18	C23	1.386061
C19	H38	1.082480
C19	C21	1.394330
C20	H39	1.084205
C20	C21	1.378601
C21	H40	1.080869
C22	H41	1.082569
C22	C24	1.387341
C23	H42	1.082588
C23	C24	1.389093
C24	H43	1.082043

Solvation input


CPCM Dielectric	-0.02483547Eh
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	-1054.07934391	Eh
Nuclear Repulsion	1817.86140675	Eh
Electronic Energy	-2871.94075067	Eh
One Electron Energy	-5042.88843691	Eh
Two Electron Energy	2170.94768625	Eh
Potential Energy	-2103.56371600	Eh
Kinetic Energy	1049.48437208	Eh
Virial Ratio	2.00437831
Dispersion correction	-0.016993226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02646	-6.11628	0.91018
y	0.15020	-0.31522	-0.16502
z	-4.78878	4.51284	-0.27595
μ [Debye]			2.45359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07934391	Eh
Final Single Point Energy	-1054.09633714
CPCM Dielectric	-0.02483547	Eh
Nuclear Repulsion	1817.86140675	Eh
Dispersion correction	-0.016993226	Eh

Report data

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