Cyfluthrin_CONF185_octanol

Title:	Cyfluthrin_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455073
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_CONF185_octanol
Cl	-4.034163	5.057100	1.157436
Cl	-3.719792	6.668708	-1.214370
F	2.266140	-4.639864	-1.262536
O	0.697207	1.328058	-0.485448
O	-0.898972	0.930012	1.034143
O	1.095309	-4.081399	1.137243
N	3.862411	2.093084	0.017749
C	-2.813281	1.532992	-1.380031
C	-2.670733	2.781262	-0.560065
C	-1.428718	2.038714	-1.027275
C	-3.185792	1.622473	-2.840579
C	-3.392300	0.314941	-0.702956
C	-2.920545	4.116772	-1.115240
C	-0.568055	1.374809	-0.034058
C	-3.485800	5.130947	-0.472275
C	1.678701	0.692600	0.328274
C	1.874292	-0.740963	-0.093134
C	2.899635	1.481079	0.148395
C	1.444470	-1.763925	0.742485
C	2.440324	-1.040854	-1.326778
C	1.576334	-3.084259	0.346602
C	2.579454	-2.359171	-1.727841
C	2.142267	-3.363621	-0.890786
C	1.960483	-5.027347	1.625313
C	3.318396	-4.793351	1.791154
C	1.399609	-6.245137	1.986526
C	4.118274	-5.802597	2.311577
C	2.211141	-7.239343	2.509977
C	3.574366	-7.026853	2.670738
H	-2.903849	2.656091	0.491386
H	-0.888718	2.492798	-1.850178
H	-2.895498	0.705429	-3.356250
H	-4.265151	1.738734	-2.953863
H	-2.703341	2.450177	-3.358832
H	-2.969096	-0.600705	-1.120107
H	-3.235881	0.300591	0.372846
H	-4.469782	0.286753	-0.874904
H	-2.610597	4.304146	-2.136492
H	1.410735	0.744178	1.387556
H	1.001298	-1.543768	1.706299
H	2.780811	-0.252895	-1.987268
H	3.018427	-2.606632	-2.685535
H	3.761119	-3.840505	1.528494
H	0.337881	-6.411204	1.853022
H	5.177778	-5.620948	2.438394
H	1.772715	-8.189692	2.786141
H	4.205335	-7.807893	3.073742

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	1.721079
Cl2	C15	1.723417
F3	C23	1.335043
O4	C14	1.344182
O4	C16	1.424528
O5	C14	1.203496
O6	C24	1.371698
O6	C21	1.360436
N7	C18	1.148284
C8	C11	1.509958
C8	C12	1.509086
C8	C9	1.500281
C8	C10	1.515654
C9	C13	1.467724
C9	H30	1.084232
C9	C10	1.520613
C10	H31	1.083956
C10	C14	1.472410
C11	H34	1.089238
C11	H33	1.091497
C11	H32	1.091401
C12	H35	1.091570
C12	H37	1.091480
C12	H36	1.087209
C13	C15	1.327203
C13	H38	1.083574
C16	C18	1.464492
C16	H39	1.093867
C16	C17	1.506965
C17	C20	1.390038
C17	C19	1.389049
C19	C21	1.384700
C19	H40	1.083424
C20	C22	1.384980
C20	H41	1.083078
C21	C23	1.389047
C22	C23	1.378664
C22	H42	1.082179
C24	C26	1.388549
C24	C25	1.387871
C25	C27	1.388965
C25	H43	1.083009
C26	C28	1.386013
C26	H44	1.082898
C27	C29	1.386952
C27	H45	1.082417
C28	C29	1.389021
C28	H46	1.082427
C29	H47	1.081923

Solvation input


CPCM Dielectric	-0.03157555Eh
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	-2149.93907984	Eh
Nuclear Repulsion	2821.50074508	Eh
Electronic Energy	-4971.43982492	Eh
One Electron Energy	-8556.07076672	Eh
Two Electron Energy	3584.63094180	Eh
Potential Energy	-4293.39815716	Eh
Kinetic Energy	2143.45907732	Eh
Virial Ratio	2.00302315
Dispersion correction	-0.022905393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50431	-6.04813	-0.54382
y	-30.64142	29.44171	-1.19971
z	-3.86107	2.68166	-1.17941
μ [Debye]			4.49407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93907984	Eh
Final Single Point Energy	-2149.96198524
CPCM Dielectric	-0.03157555	Eh
Nuclear Repulsion	2821.50074508	Eh
Dispersion correction	-0.022905393	Eh

Report data

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