Pyriproxyfen_CONF228_octanol

Title:	Pyriproxyfen_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349198
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_CONF228_octanol
O	2.053442	1.506882	-1.283266
O	2.951276	-0.670274	0.374089
O	-2.973968	2.006598	0.914883
N	3.669619	-2.635460	-0.577578
C	3.843204	0.078446	-0.453075
C	3.269728	1.478009	-0.558626
C	5.235564	0.112196	0.148659
C	0.852941	1.605903	-0.668805
C	0.616399	1.412691	0.688198
C	-0.218199	1.935187	-1.501458
C	-1.730053	1.845978	0.357371
C	2.942779	-2.006573	0.319846
C	-0.674781	1.525915	1.191460
C	-1.498937	2.058201	-0.996668
C	-4.057098	1.404829	0.342297
C	2.128692	-2.663881	1.249734
C	-3.980669	0.187732	-0.325979
C	-5.279387	2.048504	0.493317
C	2.094633	-4.040001	1.211138
C	3.623088	-3.967619	-0.602499
C	2.857070	-4.720133	0.262434
C	-5.136470	-0.370191	-0.854553
C	-6.426718	1.472987	-0.031238
C	-6.362127	0.265638	-0.714020
H	3.881313	-0.364401	-1.451880
H	3.171789	1.942890	0.427072
H	3.976505	2.085086	-1.128667
H	5.649120	-0.890977	0.245034
H	5.909498	0.682702	-0.491401
H	5.231467	0.577501	1.135919
H	1.408632	1.151058	1.374055
H	-0.040283	2.102961	-2.556565
H	-0.850470	1.362287	2.247454
H	-2.309086	2.327278	-1.663218
H	1.550816	-2.100547	1.970498
H	-3.035494	-0.328305	-0.437464
H	-5.327774	2.994017	1.019239
H	1.479636	-4.584929	1.915777
H	4.232977	-4.449755	-1.358165
H	2.856197	-5.799330	0.202307
H	-5.072513	-1.315869	-1.377597
H	-7.375818	1.979667	0.088728
H	-7.257968	-0.176130	-1.130102

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	1.416082
O1	C8	1.352246
O2	C5	1.428397
O2	C12	1.337426
O3	C11	1.372568
O3	C15	1.364973
N4	C12	1.314977
N4	C20	1.333204
C5	C7	1.517198
C5	H25	1.093242
C5	C6	1.516177
C6	H27	1.092256
C6	H26	1.094215
C7	H28	1.089345
C7	H30	1.091425
C7	H29	1.090569
C8	C10	1.396095
C8	C9	1.390949
C9	H31	1.080039
C9	C13	1.390409
C10	H32	1.083076
C10	C14	1.382113
C11	C13	1.382658
C11	C14	1.389919
C12	C16	1.399815
C13	H33	1.082942
C14	H34	1.083066
C15	C17	1.390597
C15	C18	1.389646
C16	C19	1.377082
C16	H35	1.082029
C17	C22	1.388000
C17	H36	1.082626
C18	H37	1.083019
C18	C23	1.386631
C19	H38	1.082444
C19	C21	1.394249
C20	H39	1.084182
C20	C21	1.378829
C21	H40	1.080871
C22	H41	1.082577
C22	C24	1.387899
C23	C24	1.388544
C23	H42	1.082547
C24	H43	1.082042

Solvation input


CPCM Dielectric	-0.02320767Eh
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	-1054.07552821	Eh
Nuclear Repulsion	1888.24423415	Eh
Electronic Energy	-2942.31976235	Eh
One Electron Energy	-5183.73319980	Eh
Two Electron Energy	2241.41343744	Eh
Potential Energy	-2103.55730738	Eh
Kinetic Energy	1049.48177917	Eh
Virial Ratio	2.00437716
Dispersion correction	-0.018489509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.78828	-7.09705	0.69122
y	-2.69888	2.03469	-0.66419
z	-0.11734	0.42438	0.30704
μ [Debye]			2.55854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07552821	Eh
Final Single Point Energy	-1054.09401772
CPCM Dielectric	-0.02320767	Eh
Nuclear Repulsion	1888.24423415	Eh
Dispersion correction	-0.018489509	Eh

Report data

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