Pyriproxyfen_CONF507_octanol

Title:	Pyriproxyfen_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349134
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_CONF507_octanol
O	1.384093	0.516511	0.107602
O	3.235887	-1.536047	0.196676
O	-3.631475	2.757950	0.351070
N	5.208182	-2.453339	-0.545205
C	3.326025	-0.514973	-0.801845
C	1.908792	-0.060820	-1.070696
C	4.245616	0.606715	-0.354400
C	0.134625	1.023506	0.090726
C	-0.711097	1.001364	-1.015249
C	-0.310438	1.605029	1.277415
C	-2.413563	2.134080	0.250677
C	4.193958	-2.463509	0.291860
C	-1.978979	1.563514	-0.933815
C	-1.578989	2.149192	1.359571
C	-4.774786	2.100537	0.004132
C	4.041754	-3.419579	1.303766
C	-4.905074	0.716893	0.047776
C	-5.853857	2.896617	-0.363955
C	5.008481	-4.393537	1.416295
C	6.134756	-3.404324	-0.422778
C	6.087755	-4.395923	0.533764
C	-6.122119	0.139605	-0.290242
C	-7.064322	2.305113	-0.689589
C	-7.205252	0.923778	-0.660474
H	3.697942	-0.941655	-1.737657
H	1.929311	0.666467	-1.890098
H	1.298394	-0.911542	-1.394626
H	3.960607	1.004930	0.619375
H	5.277864	0.264771	-0.293025
H	4.213987	1.424125	-1.076037
H	-0.404970	0.560731	-1.954234
H	0.343981	1.626762	2.140081
H	-2.619004	1.550132	-1.807502
H	-1.915315	2.599167	2.285344
H	3.188777	-3.387231	1.968525
H	-4.076619	0.085926	0.343103
H	-5.742266	3.973566	-0.390976
H	4.925548	-5.150224	2.185818
H	6.954415	-3.362657	-1.131240
H	6.866084	-5.143717	0.591617
H	-6.218968	-0.938129	-0.257500
H	-7.899880	2.931357	-0.975082
H	-8.149130	0.464180	-0.922390

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	1.413155
O1	C8	1.348517
O2	C5	1.431000
O2	C12	1.336842
O3	C11	1.372080
O3	C15	1.363715
N4	C12	1.315079
N4	C20	1.333379
C5	C7	1.517906
C5	H25	1.093674
C5	C6	1.512311
C6	H26	1.095804
C6	H27	1.096013
C7	H29	1.089141
C7	H28	1.089974
C7	H30	1.090834
C8	C9	1.392450
C8	C10	1.394446
C9	C13	1.389305
C9	H31	1.081464
C10	H32	1.083019
C10	C14	1.382781
C11	C13	1.384713
C11	C14	1.387944
C12	C16	1.400425
C13	H33	1.083116
C14	H34	1.082889
C15	C18	1.390549
C15	C17	1.390450
C16	H35	1.081906
C16	C19	1.376887
C17	C22	1.388782
C17	H36	1.082439
C18	H37	1.083052
C18	C23	1.386052
C19	H38	1.082413
C19	C21	1.394166
C20	C21	1.378568
C20	H39	1.084203
C21	H40	1.080897
C22	H41	1.082572
C22	C24	1.387507
C23	H42	1.082518
C23	C24	1.388811
C24	H43	1.082006

Solvation input


CPCM Dielectric	-0.02446898Eh
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	-1054.07827940	Eh
Nuclear Repulsion	1815.84719907	Eh
Electronic Energy	-2869.92547847	Eh
One Electron Energy	-5038.77620699	Eh
Two Electron Energy	2168.85072853	Eh
Potential Energy	-2103.56312293	Eh
Kinetic Energy	1049.48484353	Eh
Virial Ratio	2.00437685
Dispersion correction	-0.017141132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.30842	-4.83386	0.47456
y	-2.33307	1.29597	-1.03709
z	-3.39438	2.80033	-0.59405
μ [Debye]			3.26862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0782794	Eh
Final Single Point Energy	-1054.09542053
CPCM Dielectric	-0.02446898	Eh
Nuclear Repulsion	1815.84719907	Eh
Dispersion correction	-0.017141132	Eh

Report data

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