Pyriproxyfen_CONF399_octanol

Title:	Pyriproxyfen_CONF399_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349166
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_CONF399_octanol
O	1.567861	0.585884	0.396717
O	3.981394	-0.739098	0.962770
O	-3.763757	0.472974	-0.952711
N	4.341803	-2.118271	-0.842139
C	3.921815	0.401365	0.101690
C	2.575399	0.489560	-0.590353
C	4.234582	1.606220	0.965051
C	0.277183	0.583545	0.005608
C	-0.143471	0.585438	-1.319622
C	-0.678310	0.577417	1.023341
C	-2.440848	0.566641	-0.603491
C	4.177980	-1.960672	0.453385
C	-1.501681	0.585177	-1.617128
C	-2.027171	0.562660	0.724507
C	-4.688800	1.302117	-0.389999
C	4.205609	-3.021961	1.365908
C	-4.393263	2.588681	0.046568
C	-5.987809	0.813388	-0.311428
C	4.416029	-4.289052	0.869105
C	4.544034	-3.351683	-1.306377
C	4.591080	-4.470202	-0.502144
C	-5.409755	3.376572	0.570507
C	-6.992870	1.615701	0.206149
C	-6.709907	2.898877	0.655367
H	4.675224	0.316820	-0.686340
H	2.578780	1.372127	-1.240685
H	2.414891	-0.387881	-1.224274
H	5.245225	1.538955	1.368333
H	4.179812	2.514766	0.365336
H	3.541094	1.710314	1.799686
H	0.561995	0.593405	-2.139271
H	-0.355715	0.570439	2.057140
H	-1.822173	0.586868	-2.651514
H	-2.750779	0.538908	1.530171
H	4.065576	-2.841716	2.423495
H	-3.387496	2.983540	-0.021646
H	-6.205411	-0.189630	-0.657487
H	4.443937	-5.135371	1.543293
H	4.671818	-3.439733	-2.379393
H	4.756314	-5.449685	-0.928396
H	-5.176889	4.377897	0.909786
H	-8.002294	1.228995	0.264529
H	-7.495010	3.520783	1.064773

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	1.413760
O1	C8	1.348637
O2	C5	1.430267
O2	C12	1.338044
O3	C11	1.371429
O3	C15	1.363755
N4	C12	1.315317
N4	C20	1.333311
C5	H25	1.093510
C5	C6	1.516423
C5	C7	1.514890
C6	H26	1.096297
C6	H27	1.094313
C7	H29	1.090006
C7	H28	1.090211
C7	H30	1.090127
C8	C10	1.395989
C8	C9	1.390391
C9	H31	1.081467
C9	C13	1.390412
C10	H32	1.082985
C10	C14	1.381646
C11	C13	1.381969
C11	C14	1.390943
C12	C16	1.399927
C13	H33	1.082900
C14	H34	1.083175
C15	C17	1.390388
C15	C18	1.390127
C16	C19	1.377174
C16	H35	1.081937
C17	H36	1.082651
C17	C22	1.388719
C18	C23	1.386268
C18	H37	1.083122
C19	H38	1.082388
C19	C21	1.394196
C20	C21	1.378437
C20	H39	1.084179
C21	H40	1.080916
C22	H41	1.082584
C22	C24	1.387728
C23	H42	1.082537
C23	C24	1.388670
C24	H43	1.082020

Solvation input


CPCM Dielectric	-0.02373620Eh
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	-1054.07826066	Eh
Nuclear Repulsion	1844.48043842	Eh
Electronic Energy	-2898.55869908	Eh
One Electron Energy	-5096.20258812	Eh
Two Electron Energy	2197.64388905	Eh
Potential Energy	-2103.56725138	Eh
Kinetic Energy	1049.48899072	Eh
Virial Ratio	2.00437286
Dispersion correction	-0.017426042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68224	-4.94751	0.73473
y	4.27353	-4.38634	-0.11282
z	1.29669	-1.39733	-0.10064
μ [Debye]			1.90667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07826066	Eh
Final Single Point Energy	-1054.0956867
CPCM Dielectric	-0.0237362	Eh
Nuclear Repulsion	1844.48043842	Eh
Dispersion correction	-0.017426042	Eh

Report data

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