Pyriproxyfen_CONF11_gas

Title:	Pyriproxyfen_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349368
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_CONF11_gas
O	2.793619	1.523014	-0.936842
O	2.914710	-0.718881	1.032260
O	-2.580491	2.025002	0.135721
N	2.030082	-1.683224	-0.859994
C	4.020144	-0.201037	0.295876
C	3.807884	1.278193	0.004052
C	5.260609	-0.408272	1.145488
C	1.496079	1.639880	-0.580029
C	1.018339	1.735532	0.722409
C	0.591240	1.686487	-1.640099
C	-1.235484	1.895693	-0.103322
C	1.962319	-1.440435	0.427685
C	-0.345622	1.858471	0.952882
C	-0.763612	1.813622	-1.405402
C	-3.337343	0.897515	0.209141
C	0.924638	-1.903544	1.244388
C	-4.699624	1.084463	0.425336
C	-2.821367	-0.387086	0.083250
C	-0.071122	-2.646972	0.653415
C	1.057282	-2.397797	-1.417488
C	-0.016652	-2.904363	-0.715045
C	-5.538431	-0.012036	0.516408
C	-3.679261	-1.474685	0.175880
C	-5.035801	-1.300942	0.392908
H	4.118229	-0.734953	-0.651549
H	3.658538	1.835829	0.936099
H	4.722826	1.666663	-0.448782
H	5.191568	0.121128	2.097158
H	5.407592	-1.466023	1.358749
H	6.147458	-0.049158	0.623075
H	1.679473	1.692188	1.575471
H	0.966758	1.614152	-2.652125
H	-0.715551	1.920211	1.968068
H	-1.458909	1.843148	-2.234435
H	0.916480	-1.674270	2.300564
H	-5.089262	2.089644	0.519970
H	-1.766007	-0.550965	-0.087117
H	-0.892814	-3.018802	1.252012
H	1.148972	-2.568841	-2.483947
H	-0.783637	-3.477316	-1.216156
H	-6.596254	0.143435	0.683840
H	-3.271100	-2.472365	0.073118
H	-5.694513	-2.155610	0.464428

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	1.404974
O1	C8	1.350771
O2	C5	1.425626
O2	C12	1.339104
O3	C15	1.359942
O3	C11	1.372190
N4	C12	1.312119
N4	C20	1.329569
C5	C6	1.522609
C5	H25	1.091925
C5	C7	1.517742
C6	H27	1.092285
C6	H26	1.096346
C7	H29	1.089000
C7	H30	1.090128
C7	H28	1.091195
C8	C10	1.394509
C8	C9	1.390586
C9	H31	1.080135
C9	C13	1.388748
C10	H32	1.081870
C10	C14	1.380895
C11	C14	1.387376
C11	C13	1.381596
C12	C16	1.399377
C13	H33	1.082249
C14	H34	1.082407
C15	C17	1.391941
C15	C18	1.390065
C16	H35	1.080806
C16	C19	1.376035
C17	C22	1.383547
C17	H36	1.082202
C18	C23	1.388321
C18	H37	1.081511
C19	H38	1.082476
C19	C21	1.393521
C20	H39	1.083973
C20	C21	1.379627
C21	H40	1.080580
C22	H41	1.082217
C22	C24	1.388945
C23	C24	1.384734
C23	H42	1.082830
C24	H43	1.081422

Total SCF energy

	Value	Units
Total Energy	-1054.05234622	Eh
Nuclear Repulsion	2034.06418540	Eh
Electronic Energy	-3088.11653162	Eh
One Electron Energy	-5474.32620052	Eh
Two Electron Energy	2386.20966891	Eh
Potential Energy	-2103.58741244	Eh
Kinetic Energy	1049.53506622	Eh
Virial Ratio	2.00430408
Dispersion correction	-0.024013352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42326	-6.75751	0.66575
y	-5.00438	4.47810	-0.52629
z	3.13355	-2.79143	0.34212
μ [Debye]			2.32578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05234622	Eh
Final Single Point Energy	-1054.07635957
Nuclear Repulsion	2034.0641854	Eh
Dispersion correction	-0.024013352	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License