Pyriproxyfen_CONF113_octanol

Title:	Pyriproxyfen_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349228
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_CONF113_octanol
O	2.458588	2.016050	-0.502673
O	2.649967	-0.425691	1.166607
O	-2.776444	0.509490	-1.337159
N	3.518251	-2.069343	-0.185417
C	3.749581	0.434860	0.851246
C	3.553769	1.118670	-0.493820
C	3.866454	1.412580	2.001739
C	1.194196	1.566457	-0.697110
C	0.857326	0.391896	-1.362001
C	0.173715	2.394727	-0.232494
C	-1.483196	0.873839	-1.065547
C	2.556215	-1.633102	0.598236
C	-0.476352	0.044261	-1.528346
C	-1.156249	2.062221	-0.423965
C	-3.757379	0.648980	-0.399767
C	1.402076	-2.372254	0.883192
C	-5.039532	0.891065	-0.879073
C	-3.531688	0.508027	0.965034
C	1.283610	-3.620096	0.312790
C	3.388440	-3.280238	-0.728600
C	2.298485	-4.097020	-0.515769
C	-6.097199	0.996392	0.011093
C	-4.599312	0.628271	1.844348
C	-5.883419	0.872870	1.377344
H	4.671997	-0.147976	0.776526
H	4.437430	1.728928	-0.689193
H	3.496748	0.388523	-1.304101
H	2.954873	1.992846	2.146989
H	4.086315	0.888031	2.931940
H	4.683775	2.109604	1.815673
H	1.609405	-0.274716	-1.760471
H	0.425945	3.316599	0.277193
H	-0.727390	-0.877518	-2.038334
H	-1.926811	2.733568	-0.065830
H	0.633278	-1.966203	1.527183
H	-5.204068	0.993576	-1.944657
H	-2.540087	0.303003	1.348453
H	0.404510	-4.221247	0.506387
H	4.202699	-3.604165	-1.367025
H	2.238611	-5.069862	-0.983041
H	-7.092945	1.185678	-0.369183
H	-4.420237	0.521087	2.906618
H	-6.708927	0.964677	2.070813

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	C8	1.355960
O1	C6	1.415906
O2	C12	1.337788
O2	C5	1.431486
O3	C15	1.363963
O3	C11	1.370771
N4	C12	1.315269
N4	C20	1.333479
C5	H25	1.093678
C5	C7	1.514341
C5	C6	1.521559
C6	H27	1.092209
C6	H26	1.091532
C7	H29	1.090305
C7	H28	1.090315
C7	H30	1.090173
C8	C9	1.391098
C8	C10	1.394016
C9	H31	1.081098
C9	C13	1.388243
C10	H32	1.083166
C10	C14	1.384206
C11	C14	1.389523
C11	C13	1.384239
C12	C16	1.399851
C13	H33	1.082952
C14	H34	1.082928
C15	C18	1.390498
C15	C17	1.390056
C16	C19	1.377136
C16	H35	1.081967
C17	H36	1.083074
C17	C22	1.386416
C18	H37	1.082736
C18	C23	1.388335
C19	C21	1.394252
C19	H38	1.082441
C20	C21	1.378561
C20	H39	1.084220
C21	H40	1.080902
C22	C24	1.388381
C22	H41	1.082566
C23	C24	1.388111
C23	H42	1.082577
C24	H43	1.082031

Solvation input


CPCM Dielectric	-0.02295843Eh
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	-1054.07458934	Eh
Nuclear Repulsion	1957.01056553	Eh
Electronic Energy	-3011.08515488	Eh
One Electron Energy	-5321.20484543	Eh
Two Electron Energy	2310.11969056	Eh
Potential Energy	-2103.55585495	Eh
Kinetic Energy	1049.48126561	Eh
Virial Ratio	2.00437676
Dispersion correction	-0.020925071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.99109	-4.59683	0.39425
y	0.71925	-1.42489	-0.70564
z	5.48999	-5.09085	0.39915
μ [Debye]			2.29139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07458934	Eh
Final Single Point Energy	-1054.09551441
CPCM Dielectric	-0.02295843	Eh
Nuclear Repulsion	1957.01056553	Eh
Dispersion correction	-0.020925071	Eh

Report data

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