Pyriproxyfen_CONF12_gas

Title:	Pyriproxyfen_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349362
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_CONF12_gas
O	2.863981	1.656389	-0.512782
O	2.629649	-0.779392	1.032252
O	-2.638140	1.614737	-0.675151
N	2.576407	-1.678046	-1.085358
C	3.879812	-0.147275	0.772058
C	3.647394	1.348848	0.614859
C	4.797627	-0.438387	1.943502
C	1.509984	1.612954	-0.456126
C	0.856492	1.260775	-1.632219
C	0.756048	1.940996	0.666394
C	-1.271322	1.578421	-0.573973
C	1.983517	-1.436144	0.060158
C	-0.525945	1.240529	-1.691139
C	-0.628613	1.927369	0.603474
C	-3.394925	0.770553	0.073381
C	0.674793	-1.839016	0.347472
C	-2.891886	-0.367589	0.692048
C	-4.746606	1.081360	0.180529
C	-0.020667	-2.505421	-0.635772
C	1.892055	-2.324675	-2.024183
C	0.593004	-2.757824	-1.860577
C	-3.746876	-1.184511	1.418531
C	-5.586967	0.253429	0.904455
C	-5.094454	-0.883141	1.531468
H	4.309448	-0.541779	-0.150669
H	3.233706	1.762144	1.541163
H	4.610501	1.837660	0.453052
H	5.768846	0.034297	1.794512
H	4.381983	-0.069704	2.882413
H	4.963385	-1.509946	2.045080
H	1.444451	0.992947	-2.499588
H	1.226138	2.226422	1.597180
H	-1.028355	0.962237	-2.608073
H	-1.207053	2.199226	1.477421
H	0.238934	-1.615227	1.311514
H	-1.843196	-0.616162	0.607285
H	-5.126798	1.970606	-0.304978
H	-1.040322	-2.823008	-0.458630
H	2.419106	-2.501088	-2.955118
H	0.076615	-3.273688	-2.657069
H	-3.348526	-2.068819	1.899569
H	-6.636678	0.504118	0.983762
H	-5.753768	-1.524090	2.100520

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	1.407086
O1	C8	1.355878
O2	C5	1.424844
O2	C12	1.339319
O3	C15	1.358554
O3	C11	1.371039
N4	C12	1.312342
N4	C20	1.329609
C5	C7	1.516381
C5	H25	1.091625
C5	C6	1.522207
C6	H26	1.095441
C6	H27	1.092105
C7	H29	1.090982
C7	H30	1.089051
C7	H28	1.090364
C8	C9	1.390783
C8	C10	1.391432
C9	H31	1.081553
C9	C13	1.383840
C10	H32	1.081118
C10	C14	1.386157
C11	C13	1.384853
C11	C14	1.386081
C12	C16	1.399147
C13	H33	1.081957
C14	H34	1.082720
C15	C18	1.391087
C15	C17	1.389663
C16	H35	1.081403
C16	C19	1.376419
C17	H36	1.081075
C17	C22	1.387857
C18	C23	1.384104
C18	H37	1.082137
C19	C21	1.392999
C19	H38	1.082560
C20	C21	1.379101
C20	H39	1.084225
C21	H40	1.080358
C22	H41	1.082627
C22	C24	1.385476
C23	H42	1.082140
C23	C24	1.388346
C24	H43	1.081356

Total SCF energy

	Value	Units
Total Energy	-1054.05160768	Eh
Nuclear Repulsion	2033.01964120	Eh
Electronic Energy	-3087.07124888	Eh
One Electron Energy	-5472.18703174	Eh
Two Electron Energy	2385.11578286	Eh
Potential Energy	-2103.59110494	Eh
Kinetic Energy	1049.53949726	Eh
Virial Ratio	2.00429913
Dispersion correction	-0.024043575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.29664	-5.93093	0.36571
y	-3.87797	3.49337	-0.38459
z	6.57877	-6.08430	0.49447
μ [Debye]			1.84374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05160768	Eh
Final Single Point Energy	-1054.07565126
Nuclear Repulsion	2033.0196412	Eh
Dispersion correction	-0.024043575	Eh

Report data

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