Fenpropathrin_CONF206_water

Title:	Fenpropathrin_CONF206_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412829
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_CONF206_water
O	0.340524	2.222351	-0.507460
O	1.801772	0.539276	-0.582880
O	-1.803295	-3.078428	1.150266
N	-2.768496	2.730451	-1.475328
C	3.706611	2.531872	0.938393
C	3.978348	2.824075	-0.500665
C	2.530224	2.767115	-0.012836
C	3.974564	1.162372	1.519085
C	3.914026	3.606323	1.983506
C	4.467602	4.195872	-0.911543
C	4.528797	1.760122	-1.421502
C	1.587678	1.711257	-0.390428
C	-0.691769	1.294405	-0.800725
C	-1.051699	0.425665	0.383301
C	-1.844123	2.112678	-1.181129
C	-1.253347	-0.931769	0.184404
C	-1.193180	0.989654	1.645803
C	-1.625334	-1.727373	1.261354
C	-1.538051	0.176795	2.714129
C	-1.764944	-1.178500	2.528346
C	-2.360169	-3.620101	0.017217
C	-1.836919	-4.827381	-0.423836
C	-3.441471	-3.034346	-0.630124
C	-2.401887	-5.453366	-1.525962
C	-3.986562	-3.665099	-1.739173
C	-3.471950	-4.872628	-2.193051
H	2.056149	3.736364	0.094321
H	3.903445	0.342809	0.811637
H	4.983703	1.143702	1.935468
H	3.283217	0.955087	2.337783
H	3.336064	3.373088	2.879369
H	4.965011	3.654156	2.274863
H	3.613462	4.598407	1.653726
H	4.261198	4.366694	-1.969455
H	4.002123	5.007372	-0.356000
H	5.547690	4.271334	-0.771483
H	4.232661	0.745381	-1.177376
H	4.219418	1.955338	-2.449990
H	5.619596	1.796682	-1.400046
H	-0.436466	0.671600	-1.663508
H	-1.117961	-1.357129	-0.802714
H	-1.037715	2.049608	1.800454
H	-1.646169	0.602743	3.702533
H	-2.045061	-1.809676	3.361798
H	-0.999172	-5.275080	0.096398
H	-3.862681	-2.101074	-0.278043
H	-1.994158	-6.396094	-1.866972
H	-4.826289	-3.208168	-2.246606
H	-3.904315	-5.358605	-3.057333

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	1.418703
O1	C12	1.352888
O2	C12	1.206820
O3	C21	1.373797
O3	C18	1.367246
N4	C15	1.150070
C5	C7	1.531033
C5	C9	1.513184
C5	C6	1.493356
C5	C8	1.511467
C6	C7	1.529145
C6	C10	1.513280
C6	C11	1.510937
C7	H27	1.084285
C7	C12	1.464857
C8	H28	1.085000
C8	H29	1.091826
C8	H30	1.091418
C9	H33	1.087807
C9	H32	1.091671
C9	H31	1.091334
C10	H34	1.091311
C10	H36	1.091742
C10	H35	1.088040
C11	H37	1.084893
C11	H39	1.091622
C11	H38	1.091610
C13	H40	1.094285
C13	C14	1.512011
C13	C15	1.463625
C14	C16	1.386668
C14	C17	1.389968
C16	C18	1.389670
C16	H41	1.083357
C17	C19	1.386000
C17	H42	1.082400
C18	C20	1.387812
C19	H43	1.081695
C19	C20	1.386658
C20	H44	1.082354
C21	C23	1.389739
C21	C22	1.387748
C22	H45	1.083004
C22	C24	1.387706
C23	H46	1.082763
C23	C25	1.387430
C24	C26	1.388272
C24	H47	1.082251
C25	C26	1.388869
C25	H48	1.082320
C26	H49	1.081710

Solvation input


CPCM Dielectric	-0.03366513Eh
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	-1132.68449627	Eh
Nuclear Repulsion	2213.55558993	Eh
Electronic Energy	-3346.24008620	Eh
One Electron Energy	-5936.25907211	Eh
Two Electron Energy	2590.01898590	Eh
Potential Energy	-2260.33367259	Eh
Kinetic Energy	1127.64917632	Eh
Virial Ratio	2.00446532
Dispersion correction	-0.023696935	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04572	-28.55248	1.49324
y	12.80124	-12.70233	0.09891
z	2.68606	-2.18518	0.50088
μ [Debye]			4.01124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68449627	Eh
Final Single Point Energy	-1132.7081932
CPCM Dielectric	-0.03366513	Eh
Nuclear Repulsion	2213.55558993	Eh
Dispersion correction	-0.023696935	Eh

Report data

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