Cyfluthrin_CONF86_octanol

Title:	Cyfluthrin_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455186
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF86_octanol
Cl	-3.264641	5.712732	-1.783378
Cl	-5.830640	4.466519	-1.356700
F	4.481865	-2.239867	2.688866
O	-0.147070	0.297277	-0.616071
O	0.573136	2.407245	-0.852370
O	2.479025	-3.777420	1.868665
N	0.236627	-2.012531	-2.949616
C	-1.641697	2.937865	1.319713
C	-2.139615	3.345683	-0.035443
C	-1.549714	1.960951	0.162248
C	-2.625394	2.572583	2.405041
C	-0.409978	3.628796	1.850095
C	-3.571797	3.456612	-0.335967
C	-0.267145	1.629770	-0.481078
C	-4.134385	4.416000	-1.059598
C	1.033958	-0.217707	-1.227481
C	1.967021	-0.785283	-0.189634
C	0.582124	-1.229572	-2.184414
C	1.768704	-2.059637	0.328702
C	3.004367	0.006794	0.285580
C	2.625552	-2.554439	1.298364
C	3.852382	-0.474251	1.270828
C	3.660900	-1.749933	1.756891
C	2.250553	-4.875482	1.078463
C	2.838799	-5.028937	-0.170300
C	1.435648	-5.865458	1.607755
C	2.592628	-6.187430	-0.893699
C	1.207768	-7.022075	0.876484
C	1.779125	-7.186771	-0.377805
H	-1.493764	4.041647	-0.558540
H	-2.255774	1.139503	0.204874
H	-3.014661	3.471792	2.886078
H	-3.473684	1.995222	2.039426
H	-2.132409	1.973453	3.172335
H	0.250501	3.996287	1.068198
H	-0.710326	4.488531	2.451721
H	0.164454	2.960821	2.494767
H	-4.232885	2.695131	0.060456
H	1.548546	0.558388	-1.800870
H	0.952987	-2.681818	-0.022344
H	3.158803	1.001315	-0.112032
H	4.667666	0.130313	1.646322
H	3.486297	-4.264581	-0.581506
H	0.987474	-5.731639	2.584369
H	3.049330	-6.307452	-1.867681
H	0.572874	-7.794717	1.290541
H	1.593297	-8.086856	-0.948801

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.720996
Cl2	C15	1.722818
F3	C23	1.335139
O4	C14	1.344685
O4	C16	1.426134
O5	C14	1.203494
O6	C24	1.371991
O6	C21	1.357349
N7	C18	1.148010
C8	C9	1.500229
C8	C12	1.508583
C8	C10	1.517415
C8	C11	1.509645
C9	C13	1.467571
C9	H30	1.084029
C9	C10	1.518074
C10	H31	1.084027
C10	C14	1.472594
C11	H33	1.089319
C11	H34	1.091206
C11	H32	1.091560
C12	H35	1.087495
C12	H37	1.091680
C12	H36	1.091470
C13	C15	1.326866
C13	H38	1.083532
C16	C18	1.464154
C16	C17	1.506611
C16	H39	1.093572
C17	C19	1.389957
C17	C20	1.388993
C19	H40	1.084314
C19	C21	1.385374
C20	H41	1.082136
C20	C22	1.386091
C21	C23	1.389036
C22	H42	1.082211
C22	C23	1.378509
C24	C25	1.388881
C24	C26	1.387182
C25	C27	1.387808
C25	H43	1.082859
C26	H44	1.082840
C26	C28	1.387245
C27	H45	1.082415
C27	C29	1.388026
C28	C29	1.388097
C28	H46	1.082363
C29	H47	1.081999

Solvation input


CPCM Dielectric	-0.03097824Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93896682	Eh
Nuclear Repulsion	2829.75235716	Eh
Electronic Energy	-4979.69132399	Eh
One Electron Energy	-8572.57737122	Eh
Two Electron Energy	3592.88604724	Eh
Potential Energy	-4293.40123337	Eh
Kinetic Energy	2143.46226654	Eh
Virial Ratio	2.00302161
Dispersion correction	-0.023048404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.42722	-11.25455	0.17267
y	-17.96666	18.17042	0.20375
z	14.65602	-13.22415	1.43188
μ [Debye]			3.70231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93896682	Eh
Final Single Point Energy	-2149.96201523
CPCM Dielectric	-0.03097824	Eh
Nuclear Repulsion	2829.75235716	Eh
Dispersion correction	-0.023048404	Eh

Report data

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