Cyfluthrin_CONF238_octanol

Title:	Cyfluthrin_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455091
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_CONF238_octanol
Cl	-2.538415	1.520328	-3.208827
Cl	-5.278982	1.611407	-2.317681
F	1.574512	-3.740445	-1.021880
O	0.771379	2.364921	0.309227
O	-0.024492	1.535057	2.219647
O	3.024845	-3.064041	1.222098
N	3.750238	2.770640	-1.042140
C	-1.607130	4.269921	0.314135
C	-1.915423	3.074863	-0.537458
C	-1.454258	2.882213	0.903301
C	-2.734720	5.092169	0.892799
C	-0.408809	5.111648	-0.056734
C	-3.285088	2.682080	-0.888262
C	-0.189847	2.199826	1.228981
C	-3.640481	2.029429	-1.988424
C	1.971266	1.632382	0.497226
C	1.820004	0.180132	0.107630
C	2.956746	2.283314	-0.370520
C	2.418879	-0.801870	0.883711
C	1.112446	-0.166217	-1.036500
C	2.343271	-2.132343	0.505048
C	1.012674	-1.496634	-1.408813
C	1.639180	-2.460145	-0.647776
C	2.383626	-4.179792	1.696065
C	1.032995	-4.193575	2.014446
C	3.171554	-5.306626	1.888077
C	0.470678	-5.360330	2.515045
C	2.596634	-6.460627	2.397732
C	1.243158	-6.496913	2.707267
H	-1.165327	2.856644	-1.288091
H	-2.231500	2.609534	1.608181
H	-3.559413	4.488811	1.270484
H	-2.368387	5.693486	1.726714
H	-3.134918	5.776113	0.142028
H	0.325972	4.584469	-0.659989
H	-0.744570	5.971715	-0.639215
H	0.091979	5.495899	0.833912
H	-4.080487	2.929920	-0.195486
H	2.335719	1.716222	1.526273
H	2.963780	-0.540011	1.782997
H	0.638545	0.587946	-1.651204
H	0.468283	-1.785520	-2.298531
H	0.416481	-3.312346	1.884352
H	4.224776	-5.278435	1.637274
H	-0.583849	-5.373561	2.758901
H	3.212118	-7.339184	2.543212
H	0.795999	-7.401788	3.097417

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	1.721371
Cl2	C15	1.722741
F3	C23	1.335404
O4	C16	1.418339
O4	C14	1.340582
O5	C14	1.204441
O6	C21	1.358957
O6	C24	1.371389
N7	C18	1.148124
C8	C10	1.515328
C8	C11	1.510762
C8	C9	1.499473
C8	C12	1.510636
C9	C10	1.524983
C9	C13	1.467421
C9	H30	1.083381
C10	C14	1.473246
C10	H31	1.084119
C11	H34	1.091602
C11	H33	1.091419
C11	H32	1.089406
C12	H36	1.091666
C12	H35	1.087077
C12	H37	1.091645
C13	C15	1.327635
C13	H38	1.083523
C16	C17	1.511190
C16	H39	1.094894
C16	C18	1.465560
C17	C19	1.387545
C17	C20	1.389111
C19	C21	1.385374
C19	H40	1.083606
C20	H41	1.082222
C20	C22	1.385128
C21	C23	1.390036
C22	C23	1.378420
C22	H42	1.082319
C24	C26	1.388328
C24	C25	1.387718
C25	C27	1.388567
C25	H43	1.083318
C26	C28	1.386362
C26	H44	1.083039
C27	C29	1.387622
C27	H45	1.082436
C28	C29	1.388894
C28	H46	1.082519
C29	H47	1.082112

Solvation input


CPCM Dielectric	-0.03338858Eh
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	-2149.93609499	Eh
Nuclear Repulsion	2922.97402952	Eh
Electronic Energy	-5072.91012452	Eh
One Electron Energy	-8758.84267754	Eh
Two Electron Energy	3685.93255302	Eh
Potential Energy	-4293.39331905	Eh
Kinetic Energy	2143.45722406	Eh
Virial Ratio	2.00302263
Dispersion correction	-0.024711161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.02941	-8.52974	-1.50034
y	9.86608	-9.07607	0.79001
z	22.12037	-21.22721	0.89316
μ [Debye]			4.87128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93609499	Eh
Final Single Point Energy	-2149.96080616
CPCM Dielectric	-0.03338858	Eh
Nuclear Repulsion	2922.97402952	Eh
Dispersion correction	-0.024711161	Eh

Report data

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