Cyfluthrin_CONF311_octanol

Title:	Cyfluthrin_CONF311_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455117
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_CONF311_octanol
Cl	-2.937285	2.350484	-2.431699
Cl	-5.698774	2.691619	-1.656525
F	4.934907	-2.505662	2.218716
O	0.414739	1.005536	-0.257542
O	0.627442	3.232491	-0.419072
O	2.528400	-3.380706	1.593632
N	1.154387	-0.378416	-3.188610
C	-1.721330	3.171327	1.691695
C	-2.231729	3.495894	0.331954
C	-1.358070	2.273719	0.514588
C	-2.662870	2.552342	2.695441
C	-0.686879	4.073086	2.316715
C	-3.653406	3.324652	-0.040294
C	-0.018375	2.270390	-0.093407
C	-4.043933	2.852305	-1.215650
C	1.661981	0.784066	-0.901199
C	2.539497	-0.095213	-0.048909
C	1.369834	0.138439	-2.185776
C	2.078534	-1.343587	0.360078
C	3.800537	0.343733	0.319823
C	2.891899	-2.164358	1.121454
C	4.616482	-0.469329	1.094987
C	4.158673	-1.707965	1.479409
C	1.642041	-4.165595	0.898618
C	1.743787	-4.358824	-0.473429
C	0.667614	-4.816273	1.640298
C	0.843046	-5.206799	-1.101980
C	-0.217049	-5.672471	0.999554
C	-0.138859	-5.865320	-0.372993
H	-1.739093	4.329292	-0.163230
H	-1.859081	1.312514	0.504784
H	-3.381211	1.872314	2.236096
H	-2.105667	1.985168	3.442944
H	-3.225503	3.326666	3.220500
H	-0.020697	3.507204	2.971656
H	-0.075716	4.599004	1.585934
H	-1.183926	4.828538	2.928866
H	-4.418542	3.628773	0.665564
H	2.175277	1.725531	-1.113763
H	1.087666	-1.679988	0.077618
H	4.156530	1.316288	0.005869
H	5.605367	-0.144244	1.391152
H	2.512593	-3.861752	-1.052580
H	0.607709	-4.657987	2.710223
H	0.916915	-5.355869	-2.171856
H	-0.975014	-6.183607	1.579456
H	-0.834790	-6.527347	-0.871411

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	1.719090
Cl2	C15	1.720084
F3	C23	1.336202
O4	C16	1.420900
O4	C14	1.346991
O5	C14	1.203651
O6	C21	1.354469
O6	C24	1.372854
N7	C18	1.148578
C8	C12	1.507948
C8	C9	1.488202
C8	C10	1.524217
C8	C11	1.509022
C9	C13	1.479547
C9	H30	1.087405
C9	C10	1.513389
C10	H31	1.083985
C10	C14	1.471208
C11	H33	1.091294
C11	H32	1.090619
C11	H34	1.091705
C12	H36	1.088187
C12	H37	1.092013
C12	H35	1.092231
C13	H38	1.084508
C13	C15	1.325551
C16	C17	1.506507
C16	C18	1.467079
C16	H39	1.093166
C17	C20	1.385229
C17	C19	1.392191
C19	H40	1.083867
C19	C21	1.383807
C20	H41	1.082202
C20	C22	1.388422
C21	C23	1.393249
C22	H42	1.082260
C22	C23	1.375350
C24	C25	1.389317
C24	C26	1.386715
C25	H43	1.083309
C25	C27	1.387614
C26	H44	1.083228
C26	C28	1.387896
C27	H45	1.082734
C27	C29	1.388960
C28	H46	1.082616
C28	C29	1.388233
C29	H47	1.082137

Solvation input


CPCM Dielectric	-0.03075829Eh
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	-2149.93664538	Eh
Nuclear Repulsion	2912.59603747	Eh
Electronic Energy	-5062.53268285	Eh
One Electron Energy	-8738.76078670	Eh
Two Electron Energy	3676.22810386	Eh
Potential Energy	-4293.39395728	Eh
Kinetic Energy	2143.45731190	Eh
Virial Ratio	2.00302284
Dispersion correction	-0.023850410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68796	-5.11488	-0.42692
y	-1.16905	1.88001	0.71096
z	20.45654	-18.38525	2.07130
μ [Debye]			5.67112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93664538	Eh
Final Single Point Energy	-2149.96049579
CPCM Dielectric	-0.03075829	Eh
Nuclear Repulsion	2912.59603747	Eh
Dispersion correction	-0.023850410	Eh

Report data

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