Pyriproxyfen_CONF372_octanol

Title:	Pyriproxyfen_CONF372_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349168
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_CONF372_octanol
O	1.766597	1.238458	0.959098
O	3.713028	-0.873834	0.667284
O	-3.254534	2.188662	-1.087435
N	3.214730	-2.799269	-0.486560
C	3.287947	-0.078317	-0.443879
C	2.916594	1.274267	0.134657
C	4.403877	0.072523	-1.460435
C	0.544502	1.405659	0.401543
C	-0.506308	1.654753	1.284910
C	0.281258	1.363114	-0.964021
C	-2.037702	1.860700	-0.550191
C	3.775757	-2.205143	0.544347
C	-1.787173	1.888119	0.817195
C	-1.008055	1.584333	-1.431114
C	-4.418773	1.694313	-0.580099
C	4.446728	-2.897806	1.558779
C	-5.546705	2.487600	-0.755808
C	-4.522325	0.447667	0.025939
C	4.514260	-4.270244	1.462471
C	3.286442	-4.128102	-0.562912
C	3.920528	-4.912609	0.377183
C	-6.782752	2.028254	-0.329835
C	-5.766570	0.006118	0.456365
C	-6.900269	0.787143	0.281805
H	2.419944	-0.543597	-0.917258
H	3.730017	1.634393	0.768684
H	2.799555	2.000875	-0.674983
H	4.050343	0.641593	-2.320981
H	5.262675	0.597848	-1.037424
H	4.742243	-0.895118	-1.829360
H	-0.310727	1.688885	2.349533
H	1.055664	1.160359	-1.690581
H	-2.577460	2.108205	1.523944
H	-1.201688	1.554881	-2.495908
H	4.898226	-2.363159	2.383878
H	-5.452124	3.455868	-1.231390
H	-3.652985	-0.183911	0.157304
H	5.029506	-4.840916	2.224484
H	2.813926	-4.580571	-1.427502
H	3.954575	-5.987273	0.266283
H	-7.657278	2.649532	-0.474177
H	-5.846043	-0.966136	0.925663
H	-7.865859	0.432030	0.616507

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	1.415443
O1	C8	1.353640
O2	C5	1.431162
O2	C12	1.338444
O3	C15	1.362800
O3	C11	1.369989
N4	C12	1.315487
N4	C20	1.332955
C5	C6	1.517264
C5	H25	1.092704
C5	C7	1.517049
C6	H26	1.092400
C6	H27	1.094155
C7	H30	1.089461
C7	H28	1.090581
C7	H29	1.091988
C8	C9	1.395201
C8	C10	1.391356
C9	C13	1.383413
C9	H31	1.082977
C10	H32	1.081066
C10	C14	1.389043
C11	C13	1.390418
C11	C14	1.382960
C12	C16	1.399663
C13	H33	1.082814
C14	H34	1.082658
C15	C17	1.390111
C15	C18	1.390011
C16	H35	1.081890
C16	C19	1.377469
C17	H36	1.082897
C17	C22	1.385736
C18	H37	1.082543
C18	C23	1.388660
C19	H38	1.082501
C19	C21	1.393916
C20	C21	1.378875
C20	H39	1.084212
C21	H40	1.080907
C22	H41	1.082412
C22	C24	1.388622
C23	C24	1.387712
C23	H42	1.082513
C24	H43	1.081894

Solvation input


CPCM Dielectric	-0.02515239Eh
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	-1054.07629136	Eh
Nuclear Repulsion	1846.45661286	Eh
Electronic Energy	-2900.53290422	Eh
One Electron Energy	-5100.04130849	Eh
Two Electron Energy	2199.50840426	Eh
Potential Energy	-2103.55545141	Eh
Kinetic Energy	1049.47916006	Eh
Virial Ratio	2.00438039
Dispersion correction	-0.017622187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.30534	-5.40641	0.89893
y	-2.25957	1.65656	-0.60301
z	-2.81692	2.72275	-0.09417
μ [Debye]			2.76176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07629136	Eh
Final Single Point Energy	-1054.09391354
CPCM Dielectric	-0.02515239	Eh
Nuclear Repulsion	1846.45661286	Eh
Dispersion correction	-0.017622187	Eh

Report data

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