Pyriproxyfen_CONF453_octanol

Title:	Pyriproxyfen_CONF453_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349151
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_CONF453_octanol
O	1.710135	0.756315	0.429980
O	3.973050	-0.764522	0.981586
O	-3.583319	0.567909	-1.055545
N	4.191212	-2.098762	-0.879729
C	4.051680	0.416137	0.178703
C	2.738643	0.672162	-0.536844
C	4.455824	1.538366	1.112872
C	0.427510	0.749533	0.011619
C	0.033155	0.874707	-1.316004
C	-0.546770	0.602738	1.000095
C	-2.274976	0.683931	-0.661462
C	3.993984	-1.976125	0.415024
C	-1.317312	0.848093	-1.644784
C	-1.887926	0.562917	0.669274
C	-4.568331	1.247012	-0.400381
C	3.809131	-3.068647	1.270724
C	-4.371417	2.491836	0.186753
C	-5.824996	0.653615	-0.386237
C	3.837000	-4.329319	0.717269
C	4.215170	-3.326568	-1.399364
C	4.045297	-4.473535	-0.653642
C	-5.442394	3.130074	0.797407
C	-6.886843	1.308668	0.218187
C	-6.701479	2.546566	0.819321
H	4.815372	0.297803	-0.595300
H	2.828277	1.605868	-1.104421
H	2.533144	-0.130241	-1.251481
H	4.519152	2.475067	0.559045
H	3.745213	1.675368	1.928195
H	5.437769	1.345857	1.545501
H	0.753876	1.001634	-2.112390
H	-0.244828	0.500873	2.035208
H	-1.617179	0.945383	-2.680808
H	-2.623941	0.426812	1.452065
H	3.648532	-2.916881	2.329862
H	-3.399723	2.969264	0.170937
H	-5.966633	-0.314649	-0.850542
H	3.696027	-5.198517	1.346626
H	4.379058	-3.386338	-2.469386
H	4.071947	-5.446322	-1.124029
H	-5.285815	4.098453	1.255359
H	-7.863228	0.841209	0.223864
H	-7.530399	3.052655	1.296361

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	1.414093
O1	C8	1.349147
O2	C5	1.429951
O2	C12	1.337689
O3	C11	1.371322
O3	C15	1.364064
N4	C12	1.315418
N4	C20	1.333455
C5	H25	1.093759
C5	C6	1.517110
C5	C7	1.515058
C6	H26	1.096351
C6	H27	1.093977
C7	H28	1.090020
C7	H29	1.090178
C7	H30	1.090158
C8	C10	1.395656
C8	C9	1.390600
C9	H31	1.081564
C9	C13	1.390168
C10	H32	1.083053
C10	C14	1.381929
C11	C13	1.382386
C11	C14	1.391154
C12	C16	1.399999
C13	H33	1.082927
C14	H34	1.083053
C15	C17	1.390355
C15	C18	1.389794
C16	C19	1.377092
C16	H35	1.081942
C17	H36	1.082764
C17	C22	1.388250
C18	H37	1.083132
C18	C23	1.386341
C19	H38	1.082344
C19	C21	1.394124
C20	H39	1.084149
C20	C21	1.378583
C21	H40	1.080874
C22	H41	1.082587
C22	C24	1.387897
C23	C24	1.388565
C23	H42	1.082533
C24	H43	1.082036

Solvation input


CPCM Dielectric	-0.02381582Eh
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	-1054.07783936	Eh
Nuclear Repulsion	1854.92090803	Eh
Electronic Energy	-2908.99874739	Eh
One Electron Energy	-5117.13795188	Eh
Two Electron Energy	2208.13920449	Eh
Potential Energy	-2103.56494387	Eh
Kinetic Energy	1049.48710451	Eh
Virial Ratio	2.00437427
Dispersion correction	-0.017576147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60985	-5.04196	0.56789
y	3.75426	-3.90383	-0.14957
z	1.82697	-1.88860	-0.06163
μ [Debye]			1.50088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07783936	Eh
Final Single Point Energy	-1054.0954155
CPCM Dielectric	-0.02381582	Eh
Nuclear Repulsion	1854.92090803	Eh
Dispersion correction	-0.017576147	Eh

Report data

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