Pyriproxyfen_CONF410_gas

Title:	Pyriproxyfen_CONF410_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349292
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_CONF410_gas
O	1.174167	-0.131324	-0.327437
O	3.731422	-0.820330	0.469454
O	-3.675227	2.148650	0.901254
N	4.767489	-2.621398	-0.503389
C	3.487339	-0.274170	-0.822052
C	2.293196	0.643885	-0.671737
C	4.700435	0.487555	-1.327050
C	0.010436	0.490356	-0.055352
C	-1.033830	-0.324997	0.384409
C	-0.204574	1.857582	-0.185601
C	-2.475602	1.585285	0.555199
C	4.340701	-2.003034	0.575372
C	-2.265246	0.217053	0.689663
C	-1.450318	2.397729	0.115013
C	-4.774828	1.900518	0.140113
C	4.489414	-2.521861	1.867563
C	-4.722641	1.343332	-1.132074
C	-5.998499	2.261295	0.695137
C	5.109718	-3.742984	1.998844
C	5.360954	-3.803056	-0.358000
C	5.560374	-4.412487	0.862513
C	-5.902348	1.146384	-1.836832
C	-7.164090	2.061720	-0.023067
C	-7.126023	1.500300	-1.292542
H	3.241968	-1.075516	-1.524394
H	2.499525	1.404006	0.093252
H	2.132288	1.166383	-1.623683
H	4.497153	0.924983	-2.305281
H	4.977464	1.292648	-0.645033
H	5.552613	-0.180116	-1.437113
H	-0.861173	-1.387663	0.492311
H	0.577557	2.523006	-0.523716
H	-3.066037	-0.422098	1.039242
H	-1.616378	3.462063	0.012346
H	4.118445	-1.972494	2.721422
H	-3.777160	1.066114	-1.578516
H	-6.023949	2.696110	1.685761
H	5.241268	-4.178580	2.980710
H	5.694039	-4.279330	-1.273131
H	6.050250	-5.373213	0.927516
H	-5.855317	0.712704	-2.827182
H	-8.111561	2.344371	0.416834
H	-8.039569	1.342206	-1.849159

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	1.404179
O1	C8	1.347140
O2	C5	1.423325
O2	C12	1.334627
O3	C11	1.369757
O3	C15	1.360157
N4	C20	1.330284
N4	C12	1.314628
C5	H25	1.093456
C5	C6	1.513736
C5	C7	1.518832
C6	H26	1.097982
C6	H27	1.097769
C7	H28	1.090689
C7	H30	1.088166
C7	H29	1.090902
C8	C9	1.395952
C8	C10	1.390144
C9	H31	1.081995
C9	C13	1.379632
C10	H32	1.081129
C10	C14	1.390685
C11	C14	1.380231
C11	C13	1.390823
C12	C16	1.400377
C13	H33	1.082583
C14	H34	1.082092
C15	C18	1.391252
C15	C17	1.389834
C16	C19	1.375919
C16	H35	1.080971
C17	H36	1.081709
C17	C22	1.388229
C18	H37	1.082150
C18	C23	1.383564
C19	H38	1.082178
C19	C21	1.393762
C20	H39	1.084088
C20	C21	1.378705
C21	H40	1.080370
C22	C24	1.385240
C22	H41	1.082166
C23	C24	1.388599
C23	H42	1.082176
C24	H43	1.081380

Total SCF energy

	Value	Units
Total Energy	-1054.05784902	Eh
Nuclear Repulsion	1822.18749565	Eh
Electronic Energy	-2876.24534466	Eh
One Electron Energy	-5050.42316944	Eh
Two Electron Energy	2174.17782477	Eh
Potential Energy	-2103.58622547	Eh
Kinetic Energy	1049.52837645	Eh
Virial Ratio	2.00431572
Dispersion correction	-0.017048465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80202	-6.03834	0.76368
y	0.49682	-0.71457	-0.21774
z	-5.24617	5.08437	-0.16180
μ [Debye]			2.05996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05784902	Eh
Final Single Point Energy	-1054.07489748
Nuclear Repulsion	1822.18749565	Eh
Dispersion correction	-0.017048465	Eh

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