Pyriproxyfen_CONF405_octanol

Title:	Pyriproxyfen_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349164
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_CONF405_octanol
O	1.731484	0.751125	0.398017
O	3.883432	-1.004690	0.971502
O	-3.377864	2.164005	-1.076645
N	4.082840	-2.372811	-0.866355
C	4.021742	0.153710	0.143136
C	2.721277	0.466357	-0.570596
C	4.498149	1.273511	1.045769
C	0.489161	1.070487	-0.020318
C	-0.406290	1.491897	0.964173
C	0.061633	1.005995	-1.342104
C	-2.126764	1.762131	-0.685477
C	3.900339	-2.227252	0.428188
C	-1.702010	1.842788	0.636827
C	-1.248299	1.340836	-1.665656
C	-4.484062	1.750437	-0.393885
C	3.725569	-3.304768	1.304878
C	-5.573582	2.613347	-0.401096
C	-4.567079	0.517325	0.243147
C	3.748791	-4.574644	0.772600
C	4.103203	-3.609059	-1.365162
C	3.942589	-4.742920	-0.597803
C	-6.748572	2.240613	0.233665
C	-5.747498	0.162871	0.882539
C	-6.841043	1.017470	0.884473
H	4.769977	-0.027589	-0.633039
H	2.883536	1.327973	-1.229207
H	2.423539	-0.378350	-1.198894
H	3.813569	1.461044	1.872813
H	5.478783	1.041331	1.461586
H	4.595099	2.195322	0.471565
H	-0.075056	1.555990	1.993347
H	0.722070	0.693249	-2.139009
H	-2.373031	2.184678	1.415064
H	-1.575714	1.283207	-2.696243
H	3.578249	-3.134162	2.363066
H	-5.498231	3.569244	-0.904580
H	-3.728434	-0.167391	0.245243
H	3.617180	-5.433027	1.418620
H	4.254527	-3.686380	-2.435951
H	3.965786	-5.723825	-1.051095
H	-7.594041	2.916602	0.223246
H	-5.807987	-0.796256	1.380790
H	-7.756839	0.731886	1.385012

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	1.413858
O1	C8	1.349208
O2	C5	1.430808
O2	C12	1.337959
O3	C15	1.364138
O3	C11	1.371046
N4	C12	1.315422
N4	C20	1.333241
C5	H25	1.093239
C5	C6	1.516038
C5	C7	1.515145
C6	H26	1.096576
C6	H27	1.094046
C7	H30	1.090342
C7	H28	1.089872
C7	H29	1.090163
C8	C9	1.395937
C8	C10	1.390704
C9	C13	1.381727
C9	H31	1.083062
C10	H32	1.081224
C10	C14	1.390225
C11	C13	1.391190
C11	C14	1.382006
C12	C16	1.400061
C13	H33	1.082964
C14	H34	1.082881
C15	C17	1.389863
C15	C18	1.390420
C16	C19	1.377114
C16	H35	1.081929
C17	H36	1.083011
C17	C22	1.386526
C18	H37	1.082666
C18	C23	1.388470
C19	H38	1.082351
C19	C21	1.394231
C20	H39	1.084189
C20	C21	1.378506
C21	H40	1.080827
C22	H41	1.082538
C22	C24	1.388589
C23	H42	1.082514
C23	C24	1.387870
C24	H43	1.082026

Solvation input


CPCM Dielectric	-0.02356944Eh
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	-1054.07820397	Eh
Nuclear Repulsion	1845.84491767	Eh
Electronic Energy	-2899.92312164	Eh
One Electron Energy	-5098.88309480	Eh
Two Electron Energy	2198.95997316	Eh
Potential Energy	-2103.56604717	Eh
Kinetic Energy	1049.48784320	Eh
Virial Ratio	2.00437391
Dispersion correction	-0.017411181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40583	-4.85921	0.54661
y	-0.34492	-0.45179	-0.79671
z	1.79503	-1.84369	-0.04866
μ [Debye]			2.45899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07820397	Eh
Final Single Point Energy	-1054.09561515
CPCM Dielectric	-0.02356944	Eh
Nuclear Repulsion	1845.84491767	Eh
Dispersion correction	-0.017411181	Eh

Report data

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