Pyriproxyfen_CONF86_gas

Title:	Pyriproxyfen_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349245
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_CONF86_gas
O	2.540988	1.914095	-0.804015
O	3.326364	-0.379152	0.691214
O	-2.332357	0.271355	1.165401
N	2.601551	-1.956079	-0.811670
C	4.194404	0.188861	-0.283444
C	3.415799	0.951093	-1.354521
C	5.149414	1.081414	0.484026
C	1.321666	1.491598	-0.374023
C	0.889585	1.920374	0.873905
C	0.485581	0.685361	-1.140221
C	-1.164370	0.707982	0.602419
C	2.487731	-1.364963	0.356850
C	-0.352813	1.542043	1.354950
C	-0.745214	0.282271	-0.649079
C	-3.499419	0.335774	0.469335
C	1.512030	-1.703281	1.300952
C	-4.470496	-0.602155	0.798556
C	-3.760961	1.305607	-0.491764
C	0.617262	-2.692487	0.967498
C	1.731679	-2.917025	-1.114552
C	0.720042	-3.323397	-0.271095
C	-5.703065	-0.566456	0.168055
C	-4.998106	1.323930	-1.119017
C	-5.973399	0.392170	-0.798016
H	4.754522	-0.601885	-0.795372
H	4.129710	1.497606	-1.974790
H	2.895518	0.247804	-2.007446
H	4.623960	1.902091	0.971161
H	5.684324	0.515057	1.245610
H	5.888179	1.508858	-0.193987
H	1.537200	2.548600	1.470993
H	0.787682	0.346658	-2.122071
H	-0.686267	1.875174	2.329183
H	-1.371005	-0.369692	-1.244789
H	1.457554	-1.174031	2.241404
H	-4.253348	-1.348496	1.551481
H	-3.012510	2.044199	-0.747251
H	-0.166108	-2.967608	1.661191
H	1.859997	-3.381606	-2.085804
H	0.032810	-4.102282	-0.568646
H	-6.454676	-1.299307	0.430897
H	-5.198001	2.080351	-1.866639
H	-6.934901	0.414733	-1.292519

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	1.412701
O1	C8	1.360200
O2	C5	1.423408
O2	C12	1.336760
O3	C15	1.360401
O3	C11	1.368132
N4	C20	1.331102
N4	C12	1.314463
C5	H25	1.095939
C5	C7	1.515818
C5	C6	1.527884
C6	H26	1.092282
C6	H27	1.091613
C7	H28	1.089455
C7	H29	1.089449
C7	H30	1.090038
C8	C9	1.388477
C8	C10	1.391444
C9	H31	1.081937
C9	C13	1.384952
C10	C14	1.385120
C10	H32	1.081672
C11	C13	1.385852
C11	C14	1.386784
C12	C16	1.399207
C13	H33	1.082265
C14	H34	1.082377
C15	C18	1.390213
C15	C17	1.389636
C16	H35	1.080520
C16	C19	1.374893
C17	H36	1.082162
C17	C22	1.384930
C18	H37	1.082114
C18	C23	1.387195
C19	C21	1.393816
C19	H38	1.081929
C20	C21	1.378393
C20	H39	1.084265
C21	H40	1.080503
C22	H41	1.082162
C22	C24	1.387565
C23	H42	1.082160
C23	C24	1.386512
C24	H43	1.081447

Total SCF energy

	Value	Units
Total Energy	-1054.05199738	Eh
Nuclear Repulsion	2020.59760889	Eh
Electronic Energy	-3074.64960627	Eh
One Electron Energy	-5447.55854918	Eh
Two Electron Energy	2372.90894290	Eh
Potential Energy	-2103.59480099	Eh
Kinetic Energy	1049.54280361	Eh
Virial Ratio	2.00429634
Dispersion correction	-0.023600623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.25132	-5.20885	0.04246
y	0.34202	-0.72942	-0.38741
z	-2.79083	2.48315	-0.30769
μ [Debye]			1.26212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05199738	Eh
Final Single Point Energy	-1054.075598
Nuclear Repulsion	2020.59760889	Eh
Dispersion correction	-0.023600623	Eh

Report data

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