Pyriproxyfen_CONF489_gas

Title:	Pyriproxyfen_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349275
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_CONF489_gas
O	1.504209	0.064615	-0.124992
O	4.104019	-0.438652	0.753269
O	-3.929992	0.129286	0.710470
N	4.258900	-1.736791	-1.140160
C	3.777835	0.711940	-0.019421
C	2.347817	1.102583	0.299359
C	4.744597	1.821264	0.349676
C	0.179628	0.159894	0.105846
C	-0.439141	1.249125	0.711646
C	-0.597946	-0.921559	-0.304377
C	-2.579719	0.176214	0.488664
C	4.244619	-1.633751	0.168496
C	-1.813949	1.251029	0.905486
C	-1.967502	-0.909679	-0.121439
C	-4.723386	1.120847	0.220769
C	4.401004	-2.730357	1.024725
C	-5.914200	1.356031	0.897423
C	-4.408816	1.854988	-0.917207
C	4.574173	-3.970370	0.453214
C	4.422275	-2.941817	-1.676675
C	4.585331	-4.092946	-0.934355
C	-6.789083	2.323599	0.432817
C	-5.293349	2.824500	-1.366505
C	-6.483155	3.067516	-0.698049
H	3.861583	0.482147	-1.083267
H	2.244720	1.282050	1.377924
H	2.109641	2.041372	-0.218660
H	5.768451	1.527570	0.123052
H	4.526526	2.724591	-0.220661
H	4.690381	2.068062	1.410830
H	0.128427	2.106145	1.046936
H	-0.114824	-1.768652	-0.773309
H	-2.283509	2.100222	1.385584
H	-2.567525	-1.750516	-0.443860
H	4.381372	-2.592172	2.096680
H	-6.145891	0.776065	1.781120
H	-3.487228	1.672984	-1.454367
H	4.697616	-4.842046	1.082538
H	4.424857	-2.979903	-2.760199
H	4.716563	-5.049811	-1.418547
H	-7.714002	2.501388	0.965665
H	-5.045166	3.392080	-2.253886
H	-7.165822	3.826435	-1.055146

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	C8	1.347917
O1	C6	1.403255
O2	C5	1.423836
O2	C12	1.337905
O3	C11	1.369174
O3	C15	1.361056
N4	C12	1.312784
N4	C20	1.329145
C5	H25	1.091598
C5	C6	1.516303
C5	C7	1.517057
C6	H26	1.098244
C6	H27	1.098361
C7	H28	1.088987
C7	H30	1.090824
C7	H29	1.090339
C8	C10	1.393716
C8	C9	1.391507
C9	C13	1.388407
C9	H31	1.081220
C10	C14	1.381771
C10	H32	1.082068
C11	C13	1.383969
C11	C14	1.387876
C12	C16	1.400046
C13	H33	1.082640
C14	H34	1.082123
C15	C17	1.389680
C15	C18	1.390290
C16	C19	1.376316
C16	H35	1.081003
C17	C22	1.384726
C17	H36	1.082110
C18	H37	1.082123
C18	C23	1.387163
C19	H38	1.082176
C19	C21	1.393017
C20	H39	1.084196
C20	C21	1.379393
C21	H40	1.080395
C22	C24	1.387754
C22	H41	1.082133
C23	C24	1.386192
C23	H42	1.082214
C24	H43	1.081439

Total SCF energy

	Value	Units
Total Energy	-1054.05607284	Eh
Nuclear Repulsion	1852.13234532	Eh
Electronic Energy	-2906.18841816	Eh
One Electron Energy	-5110.45188540	Eh
Two Electron Energy	2204.26346724	Eh
Potential Energy	-2103.58406691	Eh
Kinetic Energy	1049.52799407	Eh
Virial Ratio	2.00431440
Dispersion correction	-0.017502629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.60078	-6.00774	0.59304
y	6.97419	-6.67719	0.29700
z	-0.66600	0.70344	0.03743
μ [Debye]			1.68855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05607284	Eh
Final Single Point Energy	-1054.07357547
Nuclear Repulsion	1852.13234532	Eh
Dispersion correction	-0.017502629	Eh

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