Fenpropathrin_CONF205_gas

Title:	Fenpropathrin_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459338
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_CONF205_gas
O	0.340500	2.538550	0.726613
O	0.689226	2.713035	-1.473254
O	-0.669794	-2.319456	0.388810
N	-2.249042	3.056652	2.732508
C	3.331737	1.161018	-0.591511
C	3.747480	2.580799	-0.831681
C	2.530183	2.307517	0.031068
C	2.733004	0.336723	-1.709408
C	4.098977	0.287049	0.376483
C	4.948892	3.142086	-0.099523
C	3.621729	3.202408	-2.205314
C	1.136472	2.551846	-0.372017
C	-1.049897	2.515190	0.474588
C	-1.514492	1.169038	-0.038894
C	-1.699292	2.821931	1.751824
C	-0.917535	0.007201	0.428129
C	-2.552616	1.103321	-0.954204
C	-1.348249	-1.222906	-0.045698
C	-2.989701	-0.132890	-1.403698
C	-2.391653	-1.301025	-0.961572
C	-1.337188	-3.497270	0.579704
C	-0.771666	-4.650142	0.057895
C	-2.513038	-3.555346	1.317265
C	-1.386452	-5.872874	0.282323
C	-3.121746	-4.782555	1.525710
C	-2.563937	-5.944345	1.010857
H	2.683432	2.427581	1.098260
H	3.533338	-0.143499	-2.275733
H	2.102898	-0.454827	-1.299033
H	2.124430	0.899965	-2.409614
H	3.463510	-0.525138	0.733558
H	4.962197	-0.164733	-0.116380
H	4.460920	0.820852	1.252529
H	4.903334	4.232184	-0.086410
H	5.023686	2.813226	0.935190
H	5.873646	2.857141	-0.604857
H	2.783807	2.841651	-2.790623
H	3.512026	4.284507	-2.119064
H	4.535756	3.011343	-2.770979
H	-1.333361	3.293738	-0.242152
H	-0.112907	0.040127	1.151836
H	-3.012437	2.010542	-1.324477
H	-3.795398	-0.189006	-2.123146
H	-2.727735	-2.259794	-1.333954
H	0.145491	-4.584572	-0.512532
H	-2.945319	-2.652895	1.730701
H	-0.942693	-6.773090	-0.121743
H	-4.035731	-4.829260	2.102756
H	-3.042219	-6.899254	1.180833

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	1.356737
O1	C13	1.413247
O2	C12	1.199472
O3	C21	1.367151
O3	C18	1.360706
N4	C15	1.148503
C5	C8	1.512494
C5	C7	1.531193
C5	C9	1.513107
C5	C6	1.498767
C6	C10	1.514757
C6	C11	1.512970
C6	C7	1.516849
C7	H27	1.084804
C7	C12	1.471260
C8	H28	1.091729
C8	H29	1.091784
C8	H30	1.085307
C9	H32	1.091865
C9	H31	1.091315
C9	H33	1.087844
C10	H36	1.091662
C10	H35	1.088289
C10	H34	1.091128
C11	H38	1.091060
C11	H39	1.091755
C11	H37	1.083903
C13	C14	1.513816
C13	C15	1.465311
C13	H40	1.095539
C14	C16	1.387203
C14	C17	1.385573
C16	H41	1.082711
C16	C18	1.386791
C17	C19	1.386112
C17	H42	1.082399
C18	C20	1.390547
C19	C20	1.384802
C19	H43	1.081620
C20	H44	1.082062
C21	C22	1.386079
C21	C23	1.389242
C22	C24	1.386868
C22	H45	1.082064
C23	H46	1.082688
C23	C25	1.385647
C24	C26	1.386485
C24	H47	1.081934
C25	C26	1.387797
C25	H48	1.081911
C26	H49	1.081433

Total SCF energy

	Value	Units
Total Energy	-1132.67385783	Eh
Nuclear Repulsion	2242.52591509	Eh
Electronic Energy	-3375.19977292	Eh
One Electron Energy	-5993.57781477	Eh
Two Electron Energy	2618.37804185	Eh
Potential Energy	-2260.39932079	Eh
Kinetic Energy	1127.72546296	Eh
Virial Ratio	2.00438794
Dispersion correction	-0.024685756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.25576	-25.52664	0.72912
y	0.33514	-1.37852	-1.04337
z	-9.69041	8.71903	-0.97139
μ [Debye]			4.06992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67385783	Eh
Final Single Point Energy	-1132.69854359
Nuclear Repulsion	2242.52591509	Eh
Dispersion correction	-0.024685756	Eh

Report data

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