Cyfluthrin_CONF156_octanol

Title:	Cyfluthrin_CONF156_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455055
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_CONF156_octanol
Cl	-2.085998	4.150987	0.526515
Cl	-4.453279	5.062501	-0.854176
F	4.058737	-3.684189	-1.411882
O	0.777805	1.443520	-0.389221
O	-0.474004	0.221672	1.007696
O	2.742987	-3.639199	0.909669
N	3.492537	3.248329	0.089522
C	-2.531399	0.243919	-1.355620
C	-2.880329	1.328019	-0.397827
C	-1.462638	1.239748	-0.921997
C	-2.966015	0.375762	-2.795071
C	-2.510802	-1.180915	-0.861434
C	-3.721345	2.482496	-0.784389
C	-0.381225	0.892339	0.011166
C	-3.456868	3.729058	-0.421147
C	1.941653	1.167995	0.389074
C	2.593773	-0.109862	-0.070269
C	2.807625	2.334504	0.207021
C	2.403449	-1.262501	0.678804
C	3.297518	-0.163440	-1.268138
C	2.889603	-2.477769	0.222004
C	3.810129	-1.369201	-1.716232
C	3.589239	-2.512450	-0.976625
C	1.526599	-3.926746	1.478497
C	1.544087	-4.564304	2.709718
C	0.326051	-3.637799	0.841351
C	0.343631	-4.919542	3.308696
C	-0.865966	-3.988899	1.458588
C	-0.864832	-4.627655	2.691485
H	-2.998652	1.013439	0.636602
H	-1.187241	1.965371	-1.678371
H	-2.322776	-0.221632	-3.443323
H	-3.988626	0.015324	-2.922518
H	-2.927652	1.405238	-3.152754
H	-2.319307	-1.262051	0.205729
H	-3.480287	-1.644005	-1.053604
H	-1.758080	-1.768236	-1.390292
H	-4.613966	2.302900	-1.372994
H	1.699131	1.111285	1.454590
H	1.867310	-1.219381	1.618739
H	3.456679	0.728743	-1.860721
H	4.365107	-1.427197	-2.643602
H	2.488855	-4.783377	3.191572
H	0.309021	-3.149909	-0.125358
H	0.357593	-5.419391	4.268656
H	-1.802490	-3.763905	0.963884
H	-1.798927	-4.898732	3.165590

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	1.719120
Cl2	C15	1.720006
F3	C23	1.335234
O4	C14	1.344418
O4	C16	1.426955
O5	C14	1.204771
O6	C24	1.373262
O6	C21	1.357681
N7	C18	1.148036
C8	C10	1.523796
C8	C11	1.509401
C8	C9	1.488083
C8	C12	1.508243
C9	H30	1.087660
C9	C13	1.479715
C9	C10	1.514065
C10	C14	1.470014
C10	H31	1.083731
C11	H34	1.090518
C11	H33	1.091738
C11	H32	1.091268
C12	H35	1.087240
C12	H37	1.091434
C12	H36	1.091459
C13	C15	1.325070
C13	H38	1.084197
C16	C18	1.464170
C16	H39	1.094238
C16	C17	1.506378
C17	C20	1.390330
C17	C19	1.387772
C19	H40	1.082951
C19	C21	1.386322
C20	H41	1.082810
C20	C22	1.384709
C21	C23	1.388310
C22	H42	1.082303
C22	C23	1.379431
C24	C25	1.386611
C24	C26	1.389518
C25	H43	1.082942
C25	C27	1.387827
C26	H44	1.082983
C26	C28	1.387500
C27	H45	1.082390
C27	C29	1.387995
C28	C29	1.388541
C28	H46	1.082789
C29	H47	1.082031

Solvation input


CPCM Dielectric	-0.03067763Eh
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	-2149.93624942	Eh
Nuclear Repulsion	2985.90639810	Eh
Electronic Energy	-5135.84264751	Eh
One Electron Energy	-8884.98760051	Eh
Two Electron Energy	3749.14495300	Eh
Potential Energy	-4293.41452073	Eh
Kinetic Energy	2143.47827132	Eh
Virial Ratio	2.00301285
Dispersion correction	-0.026492358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46525	6.50793	-1.95732
y	-28.61263	27.29408	-1.31856
z	-2.48720	1.74255	-0.74464
μ [Debye]			6.29021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93624942	Eh
Final Single Point Energy	-2149.96274177
CPCM Dielectric	-0.03067763	Eh
Nuclear Repulsion	2985.9063981	Eh
Dispersion correction	-0.026492358	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License