Fenpropathrin_CONF40_gas

Title:	Fenpropathrin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419795
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF40_gas
O	0.117506	2.402764	-0.405690
O	1.089105	0.420900	-0.746965
O	-2.723586	-2.532005	0.466862
N	-2.560361	3.956593	-1.548665
C	3.162422	1.500058	1.380116
C	3.752075	1.861196	0.052227
C	2.295339	2.202459	0.337089
C	2.908200	0.053948	1.741533
C	3.496815	2.314700	2.611559
C	4.688230	3.045677	-0.062525
C	4.123075	0.786492	-0.945265
C	1.155918	1.543174	-0.321984
C	-1.091628	1.881981	-0.942303
C	-1.799318	0.985708	0.046024
C	-1.904020	3.053880	-1.278251
C	-1.944925	-0.361071	-0.245499
C	-2.252715	1.500896	1.253793
C	-2.530820	-1.205988	0.688900
C	-2.853427	0.652645	2.169060
C	-2.987638	-0.699326	1.897745
C	-1.852056	-3.254332	-0.298889
C	-2.401063	-4.224405	-1.125044
C	-0.474520	-3.085286	-0.226829
C	-1.566391	-5.032637	-1.880826
C	0.346549	-3.893556	-0.997824
C	-0.190324	-4.869140	-1.825019
H	2.107713	3.250007	0.545246
H	2.640432	-0.578845	0.901990
H	3.801862	-0.367533	2.205673
H	2.098784	-0.014964	2.470603
H	4.435010	1.973129	3.053193
H	3.593045	3.380539	2.416021
H	2.716264	2.195006	3.364652
H	5.702966	2.761953	0.223555
H	4.723767	3.396362	-1.095093
H	4.396062	3.893883	0.553123
H	5.145556	0.454764	-0.754231
H	3.480201	-0.086389	-0.930311
H	4.096243	1.189001	-1.959191
H	-0.898267	1.331585	-1.868942
H	-1.580732	-0.751288	-1.186972
H	-2.144032	2.554378	1.478001
H	-3.215703	1.044434	3.109873
H	-3.447241	-1.367010	2.614434
H	-3.475823	-4.343068	-1.166371
H	-0.040231	-2.326925	0.411842
H	-1.998327	-5.789847	-2.521769
H	1.418414	-3.756354	-0.945381
H	0.458635	-5.496446	-2.420849

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	C13	1.421680
O1	C12	1.350630
O2	C12	1.201903
O3	C21	1.366637
O3	C18	1.358227
N4	C15	1.148389
C5	C8	1.512113
C5	C9	1.513906
C5	C7	1.527451
C5	C6	1.497131
C6	C10	1.514117
C6	C7	1.523052
C6	C11	1.512488
C7	C12	1.472180
C7	H27	1.084384
C8	H29	1.091652
C8	H30	1.091534
C8	H28	1.084877
C9	H32	1.087892
C9	H33	1.091208
C9	H31	1.091751
C10	H35	1.091073
C10	H34	1.091801
C10	H36	1.088043
C11	H39	1.091228
C11	H37	1.091790
C11	H38	1.084173
C13	H40	1.094981
C13	C15	1.464988
C13	C14	1.510272
C14	C16	1.385641
C14	C17	1.389134
C16	C18	1.389338
C16	H41	1.082256
C17	H42	1.082546
C17	C19	1.384954
C18	C20	1.388055
C19	C20	1.385442
C19	H43	1.081606
C20	H44	1.081980
C21	C23	1.389739
C21	C22	1.387437
C22	H45	1.082080
C22	C24	1.386046
C23	C25	1.386322
C23	H46	1.082414
C24	C26	1.386869
C24	H47	1.082009
C25	H48	1.081882
C25	C26	1.387173
C26	H49	1.081515

Total SCF energy

	Value	Units
Total Energy	-1132.67512082	Eh
Nuclear Repulsion	2271.71056499	Eh
Electronic Energy	-3404.38568581	Eh
One Electron Energy	-6051.93447440	Eh
Two Electron Energy	2647.54878859	Eh
Potential Energy	-2260.39819259	Eh
Kinetic Energy	1127.72307176	Eh
Virial Ratio	2.00439119
Dispersion correction	-0.024894948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.92877	-30.49494	1.43383
y	2.43484	-3.16266	-0.72782
z	7.93897	-7.21478	0.72419
μ [Debye]			4.48255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67512082	Eh
Final Single Point Energy	-1132.70001577
Nuclear Repulsion	2271.71056499	Eh
Dispersion correction	-0.024894948	Eh

Report data

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