Cyfluthrin_CONF182_octanol

Title:	Cyfluthrin_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455071
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_CONF182_octanol
Cl	-4.151003	4.281623	1.144549
Cl	-4.718804	5.371859	-1.465659
F	3.966272	-3.987849	-0.545413
O	1.065463	1.522282	-0.769390
O	-0.152724	1.076627	1.054661
O	2.912161	-3.143118	1.824349
N	3.993302	3.040960	-0.973873
C	-2.462782	0.691482	-1.018929
C	-2.549985	2.073846	-0.445274
C	-1.233120	1.579531	-1.024277
C	-3.061844	0.397693	-2.372993
C	-2.576473	-0.472458	-0.064928
C	-3.243307	3.164645	-1.139447
C	-0.096987	1.358281	-0.114447
C	-3.937421	4.133967	-0.556945
C	2.269196	1.319492	-0.031836
C	2.754988	-0.099640	-0.173897
C	3.229944	2.281583	-0.574802
C	2.594256	-0.982369	0.887165
C	3.307722	-0.542746	-1.369604
C	3.004439	-2.298113	0.761434
C	3.719908	-1.858324	-1.503233
C	3.567841	-2.718586	-0.436805
C	2.054325	-4.209713	1.769479
C	2.222843	-5.175947	2.753937
C	1.049188	-4.333190	0.820175
C	1.380950	-6.275715	2.780099
C	0.218498	-5.446019	0.857484
C	0.377515	-6.421104	1.830133
H	-2.578844	2.111483	0.637682
H	-0.961644	1.976950	-1.995336
H	-2.884632	1.185441	-3.103924
H	-2.634950	-0.520838	-2.778699
H	-4.140322	0.252946	-2.290259
H	-2.274134	-0.232418	0.951105
H	-3.615834	-0.803209	-0.024684
H	-1.976586	-1.317772	-0.407649
H	-3.182963	3.195152	-2.220654
H	2.130767	1.567779	1.024387
H	2.160887	-0.652598	1.823513
H	3.435706	0.133433	-2.205781
H	4.165318	-2.212417	-2.423705
H	3.008197	-5.064482	3.491139
H	0.893579	-3.578384	0.059677
H	1.516559	-7.026668	3.547698
H	-0.562064	-5.542303	0.113848
H	-0.273348	-7.284765	1.850293

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	1.721192
Cl2	C15	1.722991
F3	C23	1.334755
O4	C16	1.426213
O4	C14	1.344298
O5	C14	1.203848
O6	C24	1.369861
O6	C21	1.361006
N7	C18	1.148315
C8	C12	1.509238
C8	C11	1.509529
C8	C10	1.516815
C8	C9	1.499205
C9	C10	1.521093
C9	H30	1.083994
C9	C13	1.467111
C10	C14	1.472257
C10	H31	1.083788
C11	H33	1.091116
C11	H34	1.091289
C11	H32	1.089133
C12	H35	1.086900
C12	H36	1.091461
C12	H37	1.091732
C13	H38	1.083319
C13	C15	1.326909
C16	C18	1.464059
C16	C17	1.506689
C16	H39	1.093808
C17	C19	1.389567
C17	C20	1.389810
C19	H40	1.083192
C19	C21	1.383922
C20	H41	1.082954
C20	C22	1.385099
C21	C23	1.389243
C22	H42	1.082146
C22	C23	1.378566
C24	C25	1.389663
C24	C26	1.388065
C25	H43	1.082900
C25	C27	1.385265
C26	H44	1.082730
C26	C28	1.389182
C27	C29	1.389408
C27	H45	1.082372
C28	C29	1.386407
C28	H46	1.082378
C29	H47	1.081637

Solvation input


CPCM Dielectric	-0.03143666Eh
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	-2149.93956545	Eh
Nuclear Repulsion	2871.19832141	Eh
Electronic Energy	-5021.13788686	Eh
One Electron Energy	-8655.23478330	Eh
Two Electron Energy	3634.09689644	Eh
Potential Energy	-4293.40544937	Eh
Kinetic Energy	2143.46588392	Eh
Virial Ratio	2.00302019
Dispersion correction	-0.023380094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35856	-1.54280	-1.18424
y	-31.29028	29.66044	-1.62984
z	-3.17415	2.09569	-1.07846
μ [Debye]			5.80838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93956545	Eh
Final Single Point Energy	-2149.96294554
CPCM Dielectric	-0.03143666	Eh
Nuclear Repulsion	2871.19832141	Eh
Dispersion correction	-0.023380094	Eh

Report data

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