Pyriproxyfen_CONF111_octanol

Title:	Pyriproxyfen_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349229
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_CONF111_octanol
O	2.214636	1.685352	-1.166998
O	3.091070	-0.206687	0.935781
O	-2.765462	-0.119030	0.351865
N	3.638575	-2.140814	-0.179657
C	3.974029	0.547500	0.098667
C	3.345886	0.837232	-1.256247
C	4.319786	1.802051	0.873579
C	1.006939	1.179838	-0.810341
C	0.563778	-0.100708	-1.124262
C	0.151534	2.046288	-0.132239
C	-1.548902	0.357496	-0.067511
C	2.922867	-1.517933	0.731293
C	-0.711954	-0.504985	-0.753833
C	-1.117857	1.641319	0.241147
C	-3.904024	0.589706	0.103616
C	1.965444	-2.158140	1.527159
C	-4.056600	1.421585	-0.999858
C	-4.954023	0.405928	0.995982
C	1.778229	-3.509581	1.341584
C	3.444148	-3.449376	-0.347014
C	2.533416	-4.183475	0.382465
C	-5.266246	2.074827	-1.194280
C	-6.158578	1.057715	0.782300
C	-6.321242	1.899468	-0.310030
H	4.887155	-0.023751	-0.092805
H	4.078237	1.380347	-1.856317
H	3.127413	-0.087533	-1.794447
H	4.844783	1.552976	1.796169
H	4.980287	2.435542	0.280464
H	3.436482	2.386184	1.133155
H	1.186706	-0.801565	-1.663641
H	0.490494	3.044915	0.114973
H	-1.048777	-1.504685	-0.999221
H	-1.758458	2.326625	0.782763
H	1.394283	-1.600366	2.257289
H	-3.250290	1.563414	-1.708272
H	-4.824385	-0.246319	1.850843
H	1.046304	-4.040092	1.936938
H	4.052634	-3.926468	-1.107100
H	2.412233	-5.243156	0.207081
H	-5.381652	2.722994	-2.053720
H	-6.971559	0.910189	1.481773
H	-7.260684	2.411658	-0.470885

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	1.416686
O1	C8	1.356938
O2	C5	1.431494
O2	C12	1.337712
O3	C15	1.363913
O3	C11	1.372214
N4	C20	1.333471
N4	C12	1.315313
C5	C7	1.514574
C5	C6	1.521282
C5	H25	1.093978
C6	H26	1.091511
C6	H27	1.092053
C7	H28	1.090336
C7	H30	1.090329
C7	H29	1.090577
C8	C10	1.393655
C8	C9	1.390948
C9	C13	1.388578
C9	H31	1.081744
C10	H32	1.083173
C10	C14	1.383752
C11	C13	1.383977
C11	C14	1.388982
C12	C16	1.399974
C13	H33	1.083081
C14	H34	1.083218
C15	C18	1.390176
C15	C17	1.390308
C16	H35	1.081863
C16	C19	1.376910
C17	C22	1.388441
C17	H36	1.082636
C18	H37	1.083060
C18	C23	1.386160
C19	H38	1.082406
C19	C21	1.394399
C20	C21	1.378577
C20	H39	1.084252
C21	H40	1.080911
C22	C24	1.387683
C22	H41	1.082625
C23	H42	1.082573
C23	C24	1.388594
C24	H43	1.082019

Solvation input


CPCM Dielectric	-0.02295452Eh
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	-1054.07470184	Eh
Nuclear Repulsion	1947.13657434	Eh
Electronic Energy	-3001.21127618	Eh
One Electron Energy	-5301.63285484	Eh
Two Electron Energy	2300.42157866	Eh
Potential Energy	-2103.55862969	Eh
Kinetic Energy	1049.48392785	Eh
Virial Ratio	2.00437432
Dispersion correction	-0.020972604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.12889	-4.74084	0.38805
y	3.05098	-3.48944	-0.43846
z	0.06234	-0.17190	-0.10957
μ [Debye]			1.51409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07470184	Eh
Final Single Point Energy	-1054.09567444
CPCM Dielectric	-0.02295452	Eh
Nuclear Repulsion	1947.13657434	Eh
Dispersion correction	-0.020972604	Eh

Report data

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