Pyriproxyfen_CONF354_octanol

Title:	Pyriproxyfen_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349170
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_CONF354_octanol
O	1.891003	1.607043	-1.151698
O	3.155834	-0.602360	0.786523
O	-3.051738	0.634282	1.066078
N	4.008283	-2.247489	-0.573911
C	3.747284	0.392492	-0.056110
C	2.930546	0.660218	-1.317687
C	3.940163	1.625458	0.801644
C	0.696906	1.278146	-0.612463
C	-0.143941	2.357133	-0.330819
C	0.252589	-0.013433	-0.352388
C	-1.834062	0.860272	0.470452
C	3.337032	-1.897538	0.502670
C	-1.399442	2.153524	0.207925
C	-1.015206	-0.215103	0.183079
C	-4.189039	1.010101	0.411999
C	2.787982	-2.822518	1.399146
C	-4.275253	1.087165	-0.973532
C	-5.299209	1.288042	1.201880
C	2.988259	-4.160771	1.141924
C	4.192464	-3.546899	-0.808026
C	3.713464	-4.544052	0.014416
C	-5.481731	1.447436	-1.559292
C	-6.497570	1.641577	0.601202
C	-6.595979	1.727696	-0.781541
H	4.723241	0.035756	-0.394489
H	3.601634	1.118156	-2.045954
H	2.568267	-0.268007	-1.768256
H	4.365786	2.434970	0.208343
H	3.005495	1.981065	1.236158
H	4.632925	1.415739	1.616880
H	0.199041	3.364629	-0.531949
H	0.857745	-0.881133	-0.572344
H	-2.033093	3.003373	0.430893
H	-1.355365	-1.223541	0.383317
H	2.234856	-2.486901	2.266344
H	-3.419480	0.866981	-1.598958
H	-5.220517	1.227202	2.280361
H	2.585308	-4.906549	1.815055
H	4.754548	-3.793013	-1.701951
H	3.892265	-5.584402	-0.218242
H	-5.545164	1.505890	-2.638454
H	-7.357472	1.858743	1.221966
H	-7.531071	2.009617	-1.247302

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	1.415867
O1	C8	1.350857
O2	C5	1.431633
O2	C12	1.338242
O3	C11	1.374255
O3	C15	1.364739
N4	C12	1.316081
N4	C20	1.333116
C5	C7	1.514315
C5	C6	1.526537
C5	H25	1.092819
C6	H26	1.091072
C6	H27	1.093554
C7	H28	1.090170
C7	H29	1.090350
C7	H30	1.090189
C8	C10	1.390407
C8	C9	1.396624
C9	C13	1.381298
C9	H31	1.083115
C10	H32	1.080508
C10	C14	1.390935
C11	C14	1.381861
C11	C13	1.389358
C12	C16	1.400255
C13	H33	1.083269
C14	H34	1.082936
C15	C18	1.390554
C15	C17	1.390348
C16	C19	1.377387
C16	H35	1.081952
C17	H36	1.082583
C17	C22	1.388704
C18	C23	1.386315
C18	H37	1.083058
C19	H38	1.082432
C19	C21	1.394310
C20	H39	1.084257
C20	C21	1.378465
C21	H40	1.080938
C22	H41	1.082604
C22	C24	1.387440
C23	H42	1.082562
C23	C24	1.388913
C24	H43	1.082040

Solvation input


CPCM Dielectric	-0.02278396Eh
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	-1054.07445396	Eh
Nuclear Repulsion	1897.84566786	Eh
Electronic Energy	-2951.92012182	Eh
One Electron Energy	-5202.78554047	Eh
Two Electron Energy	2250.86541865	Eh
Potential Energy	-2103.55168742	Eh
Kinetic Energy	1049.47723346	Eh
Virial Ratio	2.00438049
Dispersion correction	-0.019590531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96894	-4.27731	0.69163
y	1.56529	-2.30125	-0.73596
z	-1.37612	1.06681	-0.30931
μ [Debye]			2.68477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07445396	Eh
Final Single Point Energy	-1054.09404449
CPCM Dielectric	-0.02278396	Eh
Nuclear Repulsion	1897.84566786	Eh
Dispersion correction	-0.019590531	Eh

Report data

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