Fenpropathrin_CONF81_water

Title:	Fenpropathrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459674
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_CONF81_water
O	0.662996	1.463722	0.623435
O	0.769456	2.668226	-1.253307
O	-2.193629	-2.734360	-0.695108
N	-1.397881	1.415947	3.201739
C	3.619891	1.467280	-1.633512
C	3.883902	2.554033	-0.642799
C	2.735085	1.571833	-0.394461
C	3.083848	1.781664	-3.011750
C	4.525999	0.255498	-1.676318
C	5.053025	2.439764	0.310360
C	3.595982	3.998965	-0.975659
C	1.328767	1.978509	-0.436015
C	-0.728302	1.747388	0.696972
C	-1.542954	0.836690	-0.190550
C	-1.086300	1.556818	2.103445
C	-1.474770	-0.538755	-0.000307
C	-2.333794	1.374455	-1.195455
C	-2.229483	-1.371540	-0.812771
C	-3.069112	0.525992	-2.011486
C	-3.026346	-0.845293	-1.822045
C	-2.100784	-3.308624	0.551183
C	-2.857363	-2.855526	1.625234
C	-1.261642	-4.404652	0.684234
C	-2.754524	-3.506421	2.845820
C	-1.178974	-5.053543	1.908661
C	-1.917223	-4.604507	2.994890
H	2.941357	0.835177	0.373849
H	3.921266	1.852340	-3.708621
H	2.438621	0.974832	-3.363766
H	2.524044	2.707865	-3.087345
H	4.803381	-0.115011	-0.691457
H	4.030772	-0.563302	-2.201360
H	5.444828	0.485299	-2.219453
H	5.213802	1.429379	0.680366
H	5.973706	2.767422	-0.176844
H	4.894840	3.081762	1.178712
H	3.362142	4.555383	-0.066112
H	4.487433	4.452707	-1.413001
H	2.778972	4.154685	-1.673308
H	-0.935247	2.793993	0.453195
H	-0.845075	-0.954665	0.777998
H	-2.378703	2.446090	-1.339091
H	-3.687583	0.936354	-2.798221
H	-3.606879	-1.507917	-2.451055
H	-3.522461	-2.007909	1.517569
H	-0.682751	-4.748580	-0.163511
H	-3.340872	-3.152860	3.683769
H	-0.525841	-5.910035	2.011994
H	-1.843915	-5.107197	3.949844

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	1.353030
O1	C13	1.421824
O2	C12	1.206857
O3	C21	1.375369
O3	C18	1.368360
N4	C15	1.150294
C5	C8	1.511860
C5	C9	1.513697
C5	C7	1.526126
C5	C6	1.494070
C6	C10	1.512752
C6	C11	1.510471
C6	C7	1.531721
C7	H27	1.084210
C7	C12	1.464528
C8	H28	1.091739
C8	H29	1.091426
C8	H30	1.084870
C9	H31	1.088195
C9	H32	1.091491
C9	H33	1.091811
C10	H36	1.091430
C10	H35	1.091962
C10	H34	1.087948
C11	H39	1.085573
C11	H38	1.091712
C11	H37	1.091585
C13	C14	1.510207
C13	C15	1.463778
C13	H40	1.094365
C14	C16	1.390212
C14	C17	1.387247
C16	H41	1.084092
C16	C18	1.386802
C17	H42	1.082150
C17	C19	1.387980
C18	C20	1.389446
C19	C20	1.384969
C19	H43	1.081598
C20	H44	1.082471
C21	C22	1.389710
C21	C23	1.386773
C22	C24	1.387109
C22	H45	1.082775
C23	H46	1.082623
C23	C25	1.388206
C24	C26	1.388916
C24	H47	1.082113
C25	C26	1.387998
C25	H48	1.082053
C26	H49	1.081669

Solvation input


CPCM Dielectric	-0.03250258Eh
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	-1132.68444394	Eh
Nuclear Repulsion	2231.46936123	Eh
Electronic Energy	-3364.15380517	Eh
One Electron Energy	-5972.24501104	Eh
Two Electron Energy	2608.09120587	Eh
Potential Energy	-2260.33554175	Eh
Kinetic Energy	1127.65109781	Eh
Virial Ratio	2.00446357
Dispersion correction	-0.023792200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.28960	-28.11036	1.17923
y	8.92543	-9.04567	-0.12024
z	-10.05461	9.08088	-0.97373
μ [Debye]			3.89915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.68444394	Eh
Final Single Point Energy	-1132.70823614
CPCM Dielectric	-0.03250258	Eh
Nuclear Repulsion	2231.46936123	Eh
Dispersion correction	-0.023792200	Eh

Report data

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