Pyriproxyfen_CONF68_octanol

Title:	Pyriproxyfen_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349119
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_CONF68_octanol
O	2.481403	1.552216	0.213003
O	3.961059	-0.750072	-0.238222
O	-2.799139	0.084481	0.666399
N	1.940086	-1.820551	0.015036
C	3.493250	-0.026656	-1.379295
C	3.253184	1.421336	-0.964185
C	4.557830	-0.100071	-2.452204
C	1.165654	1.234746	0.220566
C	0.575976	1.130315	1.478364
C	0.392783	1.005960	-0.912095
C	-1.516944	0.527150	0.470178
C	3.093797	-1.440936	0.518128
C	-0.758275	0.789454	1.602897
C	-0.941475	0.640174	-0.785726
C	-3.821049	0.491220	-0.139884
C	3.499347	-1.750363	1.819823
C	-3.901044	1.770239	-0.679044
C	-4.839354	-0.429125	-0.355970
C	2.632843	-2.479540	2.606024
C	1.108457	-2.514052	0.788843
C	1.399882	-2.871445	2.089489
C	-5.008863	2.115038	-1.441502
C	-5.944271	-0.066305	-1.111107
C	-6.033514	1.204890	-1.662252
H	2.575088	-0.481263	-1.751702
H	4.206807	1.895857	-0.724466
H	2.819295	1.977495	-1.802347
H	4.705155	-1.127803	-2.783874
H	4.255575	0.485323	-3.321542
H	5.514086	0.290630	-2.100210
H	1.171329	1.310430	2.364920
H	0.809414	1.081012	-1.907522
H	-1.204920	0.704381	2.585768
H	-1.514399	0.435344	-1.681396
H	4.460281	-1.420685	2.191409
H	-3.118945	2.498414	-0.505637
H	-4.765519	-1.420976	0.072507
H	2.909418	-2.734388	3.620988
H	0.163004	-2.797164	0.338760
H	0.690363	-3.434611	2.679238
H	-5.070483	3.111877	-1.859148
H	-6.735291	-0.787128	-1.273584
H	-6.893658	1.484257	-2.256280

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	1.413700
O1	C8	1.353529
O2	C12	1.342200
O2	C5	1.429763
O3	C11	1.370577
O3	C15	1.363755
N4	C12	1.314632
N4	C20	1.330912
C5	H25	1.090127
C5	C6	1.525329
C5	C7	1.513226
C6	H26	1.091802
C6	H27	1.095485
C7	H29	1.090776
C7	H30	1.091317
C7	H28	1.089928
C8	C9	1.393084
C8	C10	1.390178
C9	C13	1.382722
C9	H31	1.082990
C10	H32	1.081707
C10	C14	1.389249
C11	C14	1.386086
C11	C13	1.388321
C12	C16	1.398079
C13	H33	1.082943
C14	H34	1.082784
C15	C18	1.389487
C15	C17	1.390317
C16	H35	1.081738
C16	C19	1.378637
C17	H36	1.082584
C17	C22	1.388341
C18	H37	1.082965
C18	C23	1.386619
C19	H38	1.082402
C19	C21	1.393051
C20	C21	1.379978
C20	H39	1.084716
C21	H40	1.080915
C22	H41	1.082549
C22	C24	1.388168
C23	H42	1.082450
C23	C24	1.388403
C24	H43	1.082018

Solvation input


CPCM Dielectric	-0.02520726Eh
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	-1054.07378690	Eh
Nuclear Repulsion	1976.79055359	Eh
Electronic Energy	-3030.86434048	Eh
One Electron Energy	-5361.25839212	Eh
Two Electron Energy	2330.39405164	Eh
Potential Energy	-2103.56797097	Eh
Kinetic Energy	1049.49418407	Eh
Virial Ratio	2.00436363
Dispersion correction	-0.021800383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.77266	-4.50646	0.26620
y	1.14160	-0.95459	0.18701
z	-7.53723	6.91472	-0.62251
μ [Debye]			1.78533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0737869	Eh
Final Single Point Energy	-1054.09558728
CPCM Dielectric	-0.02520726	Eh
Nuclear Repulsion	1976.79055359	Eh
Dispersion correction	-0.021800383	Eh

Report data

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