Pyriproxyfen_CONF120_gas

Title:	Pyriproxyfen_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349361
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_CONF120_gas
O	2.569003	2.033176	-0.158482
O	2.598649	-0.664312	1.038868
O	-2.776278	1.224269	-1.199732
N	3.245675	-2.039129	-0.681912
C	3.756108	0.142329	0.834455
C	3.584365	1.077817	-0.357264
C	3.986874	0.888055	2.134051
C	1.275225	1.745731	-0.430427
C	0.333986	2.589909	0.157794
C	0.836167	0.730762	-1.272209
C	-1.448302	1.390810	-0.907039
C	2.373908	-1.715917	0.248354
C	-1.015826	2.420426	-0.081552
C	-0.522290	0.549925	-1.494596
C	-3.650484	0.892038	-0.213938
C	1.183223	-2.419875	0.462971
C	-3.265726	0.369016	1.015050
C	-4.998847	1.075449	-0.503133
C	0.930200	-3.508510	-0.338723
C	2.986142	-3.097894	-1.446752
C	1.850992	-3.869134	-1.321325
C	-4.239498	0.034597	1.946074
C	-5.956561	0.731334	0.434232
C	-5.584770	0.211738	1.666808
H	4.618742	-0.494942	0.614174
H	4.509908	1.646351	-0.472868
H	3.453688	0.507342	-1.279472
H	4.862435	1.531209	2.046771
H	3.135352	1.513617	2.396557
H	4.165643	0.190744	2.951576
H	0.675143	3.389678	0.801910
H	1.525661	0.061189	-1.766692
H	-1.733656	3.089456	0.375887
H	-0.858307	-0.249327	-2.141918
H	0.493226	-2.100036	1.230700
H	-2.220377	0.218733	1.249595
H	-5.283519	1.484600	-1.463659
H	0.019583	-4.077286	-0.205688
H	3.731851	-3.331224	-2.198012
H	1.684973	-4.717247	-1.969550
H	-3.934854	-0.371986	2.901609
H	-7.002911	0.877375	0.200207
H	-6.335551	-0.051341	2.399090

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	1.352938
O1	C6	1.408256
O2	C12	1.334651
O2	C5	1.425540
O3	C15	1.358824
O3	C11	1.370009
N4	C20	1.331661
N4	C12	1.315233
C5	C7	1.516018
C5	C6	1.524739
C5	H25	1.094886
C6	H27	1.092239
C6	H26	1.092348
C7	H30	1.089288
C7	H29	1.088727
C7	H28	1.089895
C8	C10	1.389795
C8	C9	1.394479
C9	C13	1.381305
C9	H31	1.082083
C10	H32	1.080853
C10	C14	1.388367
C11	C13	1.388731
C11	C14	1.381958
C12	C16	1.399767
C13	H33	1.082650
C14	H34	1.082006
C15	C18	1.391171
C15	C17	1.389965
C16	C19	1.375449
C16	H35	1.080648
C17	H36	1.081828
C17	C22	1.388119
C18	C23	1.383577
C18	H37	1.082152
C19	C21	1.394064
C19	H38	1.081863
C20	H39	1.083936
C20	C21	1.378081
C21	H40	1.080303
C22	H41	1.082204
C22	C24	1.385325
C23	H42	1.082102
C23	C24	1.388327
C24	H43	1.081258

Total SCF energy

	Value	Units
Total Energy	-1054.05458364	Eh
Nuclear Repulsion	1969.29839190	Eh
Electronic Energy	-3023.35297554	Eh
One Electron Energy	-5344.69631691	Eh
Two Electron Energy	2321.34334137	Eh
Potential Energy	-2103.59245544	Eh
Kinetic Energy	1049.53787181	Eh
Virial Ratio	2.00430352
Dispersion correction	-0.021155184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32170	-4.84745	0.47425
y	-1.63020	0.97016	-0.66003
z	5.45276	-5.25897	0.19379
μ [Debye]			2.12374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05458364	Eh
Final Single Point Energy	-1054.07573882
Nuclear Repulsion	1969.2983919	Eh
Dispersion correction	-0.021155184	Eh

Report data

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