Pyriproxyfen_CONF415_octanol

Title:	Pyriproxyfen_CONF415_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349159
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_CONF415_octanol
O	1.643611	0.643751	0.412489
O	3.889357	-1.017088	0.980186
O	-3.434865	2.112297	-1.115239
N	4.203122	-2.350262	-0.867146
C	3.961930	0.155200	0.162315
C	2.648552	0.401212	-0.552758
C	4.373545	1.291911	1.075639
C	0.405106	0.969487	-0.014099
C	-0.486166	1.427074	0.957359
C	-0.021196	0.878230	-1.334763
C	-2.196792	1.692058	-0.703671
C	4.015068	-2.229854	0.429132
C	-1.774837	1.794113	0.617988
C	-1.323366	1.229609	-1.670374
C	-4.555273	1.784682	-0.409620
C	3.942097	-3.324034	1.299597
C	-5.607112	2.691234	-0.466231
C	-4.689636	0.593769	0.295029
C	4.078851	-4.583291	0.758987
C	4.333527	-3.576470	-1.374133
C	4.281532	-4.724781	-0.613208
C	-6.795744	2.404800	0.187235
C	-5.882699	0.326145	0.952572
C	-6.939057	1.224975	0.905014
H	4.720228	0.023220	-0.613952
H	2.770890	1.267841	-1.213482
H	2.392236	-0.458327	-1.179549
H	3.686411	1.423641	1.911214
H	5.370882	1.117204	1.479624
H	4.405452	2.225986	0.514072
H	-0.157219	1.509909	1.985935
H	0.634958	0.532003	-2.121341
H	-2.439705	2.166568	1.387346
H	-1.648885	1.152566	-2.700266
H	3.784726	-3.175322	2.359603
H	-5.492329	3.613394	-1.022295
H	-3.881278	-0.125289	0.335582
H	4.029433	-5.454192	1.399815
H	4.485604	-3.633862	-2.446080
H	4.393289	-5.696669	-1.072881
H	-7.611568	3.114682	0.138479
H	-5.983241	-0.600257	1.503474
H	-7.865457	1.007353	1.419924

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	1.414367
O1	C8	1.349806
O2	C5	1.431237
O2	C12	1.338008
O3	C15	1.364018
O3	C11	1.370698
N4	C12	1.315370
N4	C20	1.333277
C5	H25	1.093172
C5	C6	1.515524
C5	C7	1.515157
C6	H26	1.096617
C6	H27	1.094245
C7	H30	1.090354
C7	H28	1.089813
C7	H29	1.090141
C8	C9	1.395522
C8	C10	1.390760
C9	C13	1.382231
C9	H31	1.083068
C10	H32	1.081257
C10	C14	1.389874
C11	C13	1.391130
C11	C14	1.382478
C12	C16	1.400094
C13	H33	1.082905
C14	H34	1.082855
C15	C17	1.389751
C15	C18	1.390272
C16	H35	1.081894
C16	C19	1.377203
C17	H36	1.082941
C17	C22	1.386329
C18	H37	1.082650
C18	C23	1.388303
C19	H38	1.082391
C19	C21	1.394281
C20	H39	1.084201
C20	C21	1.378524
C21	H40	1.080905
C22	H41	1.082533
C22	C24	1.388428
C23	H42	1.082507
C23	C24	1.387822
C24	H43	1.081993

Solvation input


CPCM Dielectric	-0.02356390Eh
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	-1054.07800249	Eh
Nuclear Repulsion	1839.69538688	Eh
Electronic Energy	-2893.77338937	Eh
One Electron Energy	-5086.58277623	Eh
Two Electron Energy	2192.80938685	Eh
Potential Energy	-2103.56539840	Eh
Kinetic Energy	1049.48739591	Eh
Virial Ratio	2.00437414
Dispersion correction	-0.017348445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34672	-4.75874	0.58798
y	0.02094	-0.76704	-0.74610
z	1.91440	-1.94959	-0.03518
μ [Debye]			2.41621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07800249	Eh
Final Single Point Energy	-1054.09535094
CPCM Dielectric	-0.0235639	Eh
Nuclear Repulsion	1839.69538688	Eh
Dispersion correction	-0.017348445	Eh

Report data

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