Fenpropathrin_CONF288_gas

Title:	Fenpropathrin_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419815
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_CONF288_gas
O	0.185001	2.215294	-0.304999
O	1.317757	0.331526	-0.708653
O	-2.462751	-2.602568	0.980698
N	-2.247638	3.669180	-2.001232
C	3.381327	1.452155	1.364584
C	3.827011	2.061236	0.072247
C	2.357565	2.149853	0.475963
C	3.363594	-0.049603	1.540082
C	3.686812	2.145032	2.675713
C	4.584851	3.371483	0.069806
C	4.263014	1.185214	-1.080560
C	1.284400	1.435241	-0.233628
C	-0.954842	1.657022	-0.948107
C	-1.804757	0.875631	0.024316
C	-1.678304	2.792526	-1.525472
C	-1.739508	-0.511841	0.003223
C	-2.593303	1.532056	0.958506
C	-2.481375	-1.246133	0.919796
C	-3.322905	0.787042	1.872043
C	-3.274246	-0.595594	1.857961
C	-1.922680	-3.313603	-0.059184
C	-2.599117	-3.409897	-1.266903
C	-0.715025	-3.963450	0.132339
C	-2.054053	-4.168671	-2.290553
C	-0.182696	-4.726487	-0.896919
C	-0.846952	-4.829271	-2.109301
H	2.046501	3.127766	0.826606
H	4.339553	-0.381987	1.899031
H	2.625823	-0.331437	2.293055
H	3.131565	-0.606387	0.639086
H	4.698623	1.906443	3.009284
H	3.602101	3.228444	2.625925
H	2.996635	1.804357	3.449036
H	4.248411	4.071949	0.831173
H	5.650739	3.197101	0.228594
H	4.473320	3.868023	-0.895298
H	3.717772	0.252128	-1.167941
H	4.143038	1.719667	-2.024522
H	5.323126	0.947403	-0.974490
H	-0.648684	1.008200	-1.774434
H	-1.098686	-1.007420	-0.713779
H	-2.650095	2.612968	0.969931
H	-3.945183	1.289066	2.600629
H	-3.847267	-1.178813	2.566605
H	-3.544213	-2.899301	-1.400295
H	-0.201882	-3.873033	1.080403
H	-2.579398	-4.247553	-3.232963
H	0.758967	-5.237961	-0.749247
H	-0.427593	-5.423256	-2.910058

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	1.349909
O1	C13	1.422848
O2	C12	1.202060
O3	C21	1.370621
O3	C18	1.357929
N4	C15	1.148482
C5	C8	1.512082
C5	C7	1.524637
C5	C9	1.514087
C5	C6	1.496579
C6	C7	1.526470
C6	C10	1.513630
C6	C11	1.512110
C7	H27	1.084447
C7	C12	1.471690
C8	H28	1.091705
C8	H29	1.091194
C8	H30	1.084269
C9	H33	1.091069
C9	H31	1.091767
C9	H32	1.087859
C10	H36	1.091062
C10	H35	1.091668
C10	H34	1.087899
C11	H38	1.091375
C11	H39	1.091624
C11	H37	1.084239
C13	C14	1.509481
C13	C15	1.464963
C13	H40	1.094312
C14	C17	1.387591
C14	C16	1.389166
C16	H41	1.081824
C16	C18	1.389121
C17	H42	1.082463
C17	C19	1.386331
C18	C20	1.389964
C19	C20	1.383564
C19	H43	1.081710
C20	H44	1.081977
C21	C23	1.384707
C21	C22	1.387597
C22	C24	1.385890
C22	H45	1.082455
C23	C25	1.387433
C23	H46	1.081812
C24	C26	1.387926
C24	H47	1.081825
C25	H48	1.081731
C25	C26	1.386243
C26	H49	1.081615

Total SCF energy

	Value	Units
Total Energy	-1132.67581285	Eh
Nuclear Repulsion	2249.11666630	Eh
Electronic Energy	-3381.79247914	Eh
One Electron Energy	-6006.92394098	Eh
Two Electron Energy	2625.13146184	Eh
Potential Energy	-2260.40933043	Eh
Kinetic Energy	1127.73351758	Eh
Virial Ratio	2.00438250
Dispersion correction	-0.023840182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.17971	-30.04535	1.13437
y	4.25435	-5.08478	-0.83044
z	6.88433	-6.17514	0.70919
μ [Debye]			4.00231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67581285	Eh
Final Single Point Energy	-1132.69965303
Nuclear Repulsion	2249.1166663	Eh
Dispersion correction	-0.023840182	Eh

Report data

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