Pyriproxyfen_CONF488_gas

Title:	Pyriproxyfen_CONF488_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349276
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_CONF488_gas
O	1.819552	0.361828	-0.388996
O	3.711250	-0.657583	1.337549
O	-3.502697	1.178508	-1.487626
N	4.172801	-1.846072	-0.578184
C	3.927041	0.576050	0.663157
C	2.578181	1.227534	0.413138
C	4.795757	1.443052	1.552874
C	0.516669	0.628902	-0.604760
C	-0.211926	-0.359628	-1.263717
C	-0.120492	1.805994	-0.224728
C	-2.186342	1.000439	-1.154199
C	3.721318	-1.809526	0.653914
C	-1.555119	-0.177077	-1.530722
C	-1.468431	1.988729	-0.504122
C	-4.432596	1.333993	-0.507166
C	3.262423	-2.942450	1.335230
C	-5.642955	1.900510	-0.892236
C	-4.237106	0.933206	0.809416
C	3.282202	-4.145484	0.666046
C	4.183666	-3.013905	-1.211574
C	3.750561	-4.195100	-0.644753
C	-6.653434	2.063799	0.039372
C	-5.259211	1.108564	1.731908
C	-6.468647	1.672459	1.358500
H	4.425991	0.396707	-0.291312
H	2.076937	1.418032	1.371799
H	2.732079	2.196241	-0.080999
H	4.331273	1.612197	2.525092
H	5.764149	0.973117	1.718317
H	4.972995	2.413002	1.087923
H	0.288228	-1.273590	-1.556722
H	0.415334	2.599370	0.278168
H	-2.119244	-0.947248	-2.040229
H	-1.954811	2.911194	-0.213258
H	2.902744	-2.859163	2.351204
H	-5.781057	2.206342	-1.921126
H	-3.302700	0.484090	1.118555
H	2.930939	-5.043021	1.158270
H	4.560736	-2.996471	-2.227961
H	3.778407	-5.119698	-1.203061
H	-7.591518	2.506505	-0.269099
H	-5.102207	0.793541	2.755286
H	-7.258768	1.804694	2.084967

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	1.347363
O1	C6	1.402991
O2	C5	1.422400
O2	C12	1.339564
O3	C15	1.360217
O3	C11	1.369552
N4	C12	1.312722
N4	C20	1.328584
C5	H25	1.091845
C5	C6	1.518672
C5	C7	1.515901
C6	H27	1.098294
C6	H26	1.098438
C7	H30	1.090136
C7	H29	1.089033
C7	H28	1.090671
C8	C9	1.393652
C8	C10	1.391382
C9	C13	1.381587
C9	H31	1.082281
C10	C14	1.388666
C10	H32	1.081415
C11	C13	1.388076
C11	C14	1.383732
C12	C16	1.399390
C13	H33	1.082127
C14	H34	1.082640
C15	C17	1.390751
C15	C18	1.390048
C16	C19	1.376768
C16	H35	1.080976
C17	H36	1.082229
C17	C22	1.384061
C18	H37	1.081844
C18	C23	1.387963
C19	H38	1.082240
C19	C21	1.392845
C20	H39	1.084218
C20	C21	1.379887
C21	H40	1.080447
C22	C24	1.388305
C22	H41	1.082194
C23	H42	1.082216
C23	C24	1.385694
C24	H43	1.081449

Total SCF energy

	Value	Units
Total Energy	-1054.05549495	Eh
Nuclear Repulsion	1872.95397817	Eh
Electronic Energy	-2927.00947312	Eh
One Electron Energy	-5152.08945857	Eh
Two Electron Energy	2225.07998545	Eh
Potential Energy	-2103.58250598	Eh
Kinetic Energy	1049.52701103	Eh
Virial Ratio	2.00431479
Dispersion correction	-0.017934903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84166	-5.39586	0.44580
y	3.55610	-3.53359	0.02252
z	6.32334	-5.77111	0.55223
μ [Debye]			1.80486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05549495	Eh
Final Single Point Energy	-1054.07342985
Nuclear Repulsion	1872.95397817	Eh
Dispersion correction	-0.017934903	Eh

Report data

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