Fenpropathrin_CONF497_gas

Title:	Fenpropathrin_CONF497_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459412
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF497_gas
O	0.257265	2.598265	0.223446
O	1.268291	1.496890	-1.438998
O	-2.014222	-2.351302	-1.010789
N	-2.513841	4.391876	0.189331
C	3.814324	1.607862	0.384795
C	3.852368	2.925627	-0.322353
C	2.557864	2.470297	0.347578
C	3.893812	0.313531	-0.392760
C	4.468158	1.461448	1.742874
C	4.540272	4.111523	0.319247
C	3.963671	2.985817	-1.828862
C	1.346746	2.111335	-0.408720
C	-1.007848	2.330213	-0.368862
C	-1.594983	1.042780	0.155787
C	-1.847891	3.486321	-0.046625
C	-1.544583	-0.093565	-0.636473
C	-2.133765	0.980679	1.436002
C	-2.055058	-1.294164	-0.157608
C	-2.638193	-0.220452	1.902147
C	-2.609850	-1.361501	1.114061
C	-2.009854	-3.625807	-0.515125
C	-2.953527	-4.516001	-1.002123
C	-1.059291	-4.038037	0.410406
C	-2.944678	-5.830264	-0.557925
C	-1.068452	-5.350237	0.854363
C	-2.009785	-6.250828	0.375281
H	2.330767	2.980609	1.277036
H	3.422288	0.342039	-1.368633
H	4.941606	0.041018	-0.533663
H	3.420184	-0.492402	0.170353
H	4.055771	0.597462	2.266410
H	5.542467	1.299277	1.635312
H	4.327705	2.324780	2.390025
H	5.615567	4.077797	0.133127
H	4.161770	5.041567	-0.107582
H	4.393512	4.170424	1.395687
H	5.016362	2.953489	-2.116325
H	3.451689	2.184610	-2.350643
H	3.554563	3.927636	-2.198509
H	-0.918601	2.278538	-1.458036
H	-1.106853	-0.059594	-1.625876
H	-2.176612	1.864523	2.059432
H	-3.072060	-0.273266	2.891571
H	-3.023336	-2.288006	1.489720
H	-3.682979	-4.178740	-1.726635
H	-0.317663	-3.339974	0.777460
H	-3.680243	-6.525486	-0.940344
H	-0.329028	-5.671571	1.575883
H	-2.010500	-7.274264	0.724920

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	C12	1.350446
O1	C13	1.422389
O2	C12	1.202152
O3	C18	1.359090
O3	C21	1.367503
N4	C15	1.148562
C5	C9	1.514369
C5	C8	1.512019
C5	C7	1.524425
C5	C6	1.495998
C6	C11	1.511814
C6	C7	1.527047
C6	C10	1.513675
C7	H27	1.084382
C7	C12	1.472293
C8	H30	1.091306
C8	H29	1.091783
C8	H28	1.084194
C9	H33	1.088060
C9	H31	1.091158
C9	H32	1.091792
C10	H34	1.091805
C10	H36	1.087994
C10	H35	1.091068
C11	H37	1.091714
C11	H39	1.091344
C11	H38	1.084580
C13	C14	1.509128
C13	H40	1.094045
C13	C15	1.464956
C14	C17	1.390357
C14	C16	1.386180
C16	C18	1.389725
C16	H41	1.082442
C17	H42	1.082442
C17	C19	1.383638
C18	C20	1.389054
C19	H43	1.081661
C19	C20	1.387038
C20	H44	1.081897
C21	C22	1.385688
C21	C23	1.389284
C22	C24	1.387327
C22	H45	1.082018
C23	C25	1.385298
C23	H46	1.082605
C24	C26	1.386280
C24	H47	1.081958
C25	H48	1.081940
C25	C26	1.388053
C26	H49	1.081512

Total SCF energy

	Value	Units
Total Energy	-1132.67600607	Eh
Nuclear Repulsion	2198.74365780	Eh
Electronic Energy	-3331.41966388	Eh
One Electron Energy	-5906.03183010	Eh
Two Electron Energy	2574.61216622	Eh
Potential Energy	-2260.40057378	Eh
Kinetic Energy	1127.72456771	Eh
Virial Ratio	2.00439065
Dispersion correction	-0.023212042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.63246	-30.49876	1.13370
y	3.02219	-4.38316	-1.36097
z	3.74228	-3.10624	0.63604
μ [Debye]			4.78376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67600607	Eh
Final Single Point Energy	-1132.69921812
Nuclear Repulsion	2198.7436578	Eh
Dispersion correction	-0.023212042	Eh

Report data

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