Fenpropathrin_CONF2_water

Title:	Fenpropathrin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459528
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_CONF2_water
O	0.087222	1.989933	0.792112
O	0.692963	2.140878	-1.352109
O	-2.261134	-2.271258	-0.731533
N	-2.303984	3.266282	2.664726
C	2.840824	0.019961	-0.296192
C	3.568127	1.321062	-0.416872
C	2.229523	1.292928	0.305076
C	2.202923	-0.628332	-1.502614
C	3.288234	-1.019855	0.706461
C	4.766636	1.592006	0.468462
C	3.731776	2.005600	-1.755691
C	0.981563	1.851642	-0.217642
C	-1.208379	2.430203	0.443073
C	-2.083436	1.350253	-0.166314
C	-1.807817	2.889778	1.697862
C	-1.708146	0.014117	-0.127215
C	-3.287186	1.736265	-0.739659
C	-2.557332	-0.940194	-0.676587
C	-4.126513	0.769883	-1.273120
C	-3.770234	-0.567532	-1.243983
C	-1.225834	-2.798659	0.007119
C	-1.221600	-2.727505	1.393866
C	-0.220204	-3.463559	-0.677575
C	-0.184610	-3.324907	2.095581
C	0.804339	-4.069631	0.037506
C	0.828904	-3.997318	1.423317
H	2.292414	1.339642	1.386539
H	2.910507	-1.327165	-1.954783
H	1.325130	-1.205020	-1.203885
H	1.890421	0.062145	-2.280405
H	3.646770	-0.594969	1.641694
H	2.459196	-1.687386	0.950006
H	4.089327	-1.632789	0.287522
H	4.632568	1.259045	1.496138
H	5.655364	1.098498	0.069558
H	4.972835	2.663634	0.501322
H	4.696008	1.721389	-2.182443
H	2.971507	1.766009	-2.491844
H	3.741119	3.089908	-1.630723
H	-1.169126	3.293363	-0.230705
H	-0.771147	-0.284695	0.323644
H	-3.568506	2.781676	-0.768611
H	-5.068261	1.060598	-1.718901
H	-4.422427	-1.321593	-1.665607
H	-2.015925	-2.214619	1.922032
H	-0.240396	-3.509868	-1.759166
H	-0.174152	-3.266988	3.176034
H	1.589903	-4.589836	-0.495276
H	1.633207	-4.461923	1.977969

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	1.412178
O1	C12	1.355940
O2	C12	1.205804
O3	C21	1.376810
O3	C18	1.364728
N4	C15	1.150114
C5	C8	1.510846
C5	C9	1.512186
C5	C6	1.495459
C5	C7	1.534815
C6	C11	1.512551
C6	C7	1.521138
C6	C10	1.514480
C7	C12	1.463830
C7	H27	1.084297
C8	H28	1.092474
C8	H29	1.091938
C8	H30	1.085990
C9	H33	1.092222
C9	H32	1.091886
C9	H31	1.087997
C10	H35	1.092022
C10	H34	1.088556
C10	H36	1.091780
C11	H39	1.091526
C11	H37	1.092079
C11	H38	1.085050
C13	H40	1.095702
C13	C15	1.464592
C13	C14	1.517685
C14	C16	1.388391
C14	C17	1.388072
C16	C18	1.390552
C16	H41	1.081910
C17	H42	1.082988
C17	C19	1.386703
C18	C20	1.389945
C19	H43	1.081723
C19	C20	1.384364
C20	H44	1.082465
C21	C22	1.388578
C21	C23	1.386431
C22	H45	1.083034
C22	C24	1.387314
C23	C25	1.388651
C23	H46	1.082770
C24	H47	1.082055
C24	C26	1.389707
C25	H48	1.082396
C25	C26	1.387914
C26	H49	1.081850

Solvation input


CPCM Dielectric	-0.03337770Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1132.68326467	Eh
Nuclear Repulsion	2338.97437007	Eh
Electronic Energy	-3471.65763475	Eh
One Electron Energy	-6186.68973305	Eh
Two Electron Energy	2715.03209830	Eh
Potential Energy	-2260.31886166	Eh
Kinetic Energy	1127.63559698	Eh
Virial Ratio	2.00447633
Dispersion correction	-0.028099238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27658	-27.62064	1.65594
y	-5.19158	4.04291	-1.14867
z	-4.72504	4.24738	-0.47766
μ [Debye]			5.26448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68326467	Eh
Final Single Point Energy	-1132.71136391
CPCM Dielectric	-0.0333777	Eh
Nuclear Repulsion	2338.97437007	Eh
Dispersion correction	-0.028099238	Eh

Report data

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