Pyriproxyfen_CONF2_octanol

Title:	Pyriproxyfen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349202
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_CONF2_octanol
O	2.710268	1.726056	-1.125588
O	3.174208	-0.651059	0.747461
O	-2.455868	1.636371	0.777478
N	1.848473	-1.682210	-0.830983
C	4.067208	-0.124052	-0.240504
C	3.860328	1.376652	-0.378450
C	5.477958	-0.427377	0.221752
C	1.469970	1.694496	-0.582404
C	1.185591	1.708118	0.778254
C	0.417990	1.677889	-1.497515
C	-1.171212	1.630111	0.294501
C	2.114799	-1.400621	0.424550
C	-0.133956	1.657955	1.209318
C	-0.894815	1.661278	-1.066793
C	-3.374389	0.742164	0.310412
C	1.330102	-1.845651	1.496106
C	-3.035750	-0.467590	-0.285896
C	-4.710080	1.083306	0.495578
C	0.223823	-2.611817	1.207639
C	0.774446	-2.428288	-1.093306
C	-0.071242	-2.918334	-0.120603
C	-4.044928	-1.319770	-0.713910
C	-5.705201	0.215411	0.074132
C	-5.380835	-0.987117	-0.540989
H	3.883605	-0.599599	-1.205637
H	3.883839	1.865623	0.601090
H	4.696822	1.780401	-0.950727
H	5.623220	-1.501887	0.333979
H	6.200335	-0.071441	-0.512698
H	5.704314	0.050785	1.176371
H	1.967961	1.734718	1.523681
H	0.637577	1.680778	-2.558051
H	-0.350083	1.646083	2.270378
H	-1.695614	1.657706	-1.796050
H	1.594165	-1.583579	2.512225
H	-2.001157	-0.755211	-0.422097
H	-4.962702	2.024083	0.969612
H	-0.408758	-2.971375	2.009077
H	0.585648	-2.635589	-2.140711
H	-0.931190	-3.517185	-0.386327
H	-3.775140	-2.256046	-1.186310
H	-6.742563	0.487567	0.222269
H	-6.160441	-1.656628	-0.879556

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	1.415251
O1	C8	1.354394
O2	C5	1.432222
O2	C12	1.337334
O3	C15	1.364345
O3	C11	1.372460
N4	C20	1.333784
N4	C12	1.313996
C5	C6	1.521164
C5	C7	1.515223
C5	H25	1.091484
C6	H26	1.095054
C6	H27	1.090980
C7	H28	1.090077
C7	H30	1.091409
C7	H29	1.089925
C8	C10	1.394405
C8	C9	1.390125
C9	H31	1.080959
C9	C13	1.389078
C10	H32	1.083034
C10	C14	1.381758
C11	C14	1.389420
C11	C13	1.383317
C12	C16	1.400726
C13	H33	1.082913
C14	H34	1.083101
C15	C18	1.390947
C15	C17	1.390599
C16	H35	1.082085
C16	C19	1.376255
C17	C22	1.388469
C17	H36	1.082432
C18	C23	1.386046
C18	H37	1.083322
C19	C21	1.394720
C19	H38	1.082471
C20	H39	1.084286
C20	C21	1.378943
C21	H40	1.081084
C22	H41	1.082848
C22	C24	1.387518
C23	H42	1.082651
C23	C24	1.389122
C24	H43	1.081970

Solvation input


CPCM Dielectric	-0.02434060Eh
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	-1054.07296216	Eh
Nuclear Repulsion	2022.59879067	Eh
Electronic Energy	-3076.67175284	Eh
One Electron Energy	-5452.65816312	Eh
Two Electron Energy	2375.98641028	Eh
Potential Energy	-2103.55998709	Eh
Kinetic Energy	1049.48702493	Eh
Virial Ratio	2.00436969
Dispersion correction	-0.023447915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48335	-6.88958	0.59377
y	-4.42376	3.69059	-0.73317
z	-0.07124	0.40530	0.33407
μ [Debye]			2.54396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07296216	Eh
Final Single Point Energy	-1054.09641008
CPCM Dielectric	-0.0243406	Eh
Nuclear Repulsion	2022.59879067	Eh
Dispersion correction	-0.023447915	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License