Cyfluthrin_CONF13_octanol

Title:	Cyfluthrin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455041
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_CONF13_octanol
Cl	-4.153288	3.938074	1.406213
Cl	-5.621602	3.689989	-1.065503
F	5.133720	-3.063917	1.238145
O	1.079135	1.140971	-1.150837
O	0.582428	1.926701	0.886583
O	2.512096	-3.166437	1.089334
N	3.441710	1.901842	-3.302354
C	-2.016193	0.191208	0.265095
C	-2.325004	1.660547	0.219299
C	-1.151128	1.119364	-0.568347
C	-2.866551	-0.785714	-0.508570
C	-1.500199	-0.376773	1.562499
C	-3.475030	2.184429	-0.528279
C	0.222117	1.459385	-0.160565
C	-4.296687	3.139258	-0.111841
C	2.458731	1.357719	-0.941546
C	3.163271	0.151921	-0.344773
C	2.997936	1.658215	-2.271648
C	2.448103	-0.964132	0.066193
C	4.544096	0.189590	-0.205552
C	3.116080	-2.053621	0.608101
C	5.216049	-0.896816	0.331143
C	4.499604	-2.005205	0.723625
C	1.268516	-3.550034	0.656890
C	0.937460	-3.601315	-0.691010
C	0.366697	-3.958763	1.627971
C	-0.320870	-4.055168	-1.058644
C	-0.882401	-4.425902	1.243917
C	-1.234117	-4.469759	-0.097675
H	-2.059121	2.204854	1.118483
H	-1.287210	1.024348	-1.639869
H	-3.161935	-0.416522	-1.489756
H	-2.317922	-1.716459	-0.663309
H	-3.775058	-1.026215	0.047010
H	-0.846630	-1.232367	1.378287
H	-0.953088	0.344722	2.165637
H	-2.339420	-0.731524	2.163789
H	-3.674804	1.763856	-1.506905
H	2.631268	2.237666	-0.311714
H	1.372326	-1.008538	-0.032266
H	5.109480	1.059373	-0.516730
H	6.292941	-0.884991	0.437199
H	1.647517	-3.298613	-1.450536
H	0.644169	-3.918431	2.673916
H	-0.582671	-4.092572	-2.108146
H	-1.583650	-4.749825	2.002028
H	-2.211390	-4.827240	-0.394253

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	1.721383
Cl2	C15	1.722839
F3	C23	1.337051
O4	C16	1.412115
O4	C14	1.347778
O5	C14	1.201968
O6	C24	1.371366
O6	C21	1.354526
N7	C18	1.148322
C8	C12	1.507352
C8	C9	1.502138
C8	C10	1.518037
C8	C11	1.508656
C9	H30	1.084203
C9	C13	1.468293
C9	C10	1.513688
C10	H31	1.084300
C10	C14	1.472312
C11	H33	1.091432
C11	H32	1.089165
C11	H34	1.091739
C12	H36	1.087962
C12	H35	1.092304
C12	H37	1.091645
C13	C15	1.326740
C13	H38	1.083744
C16	C17	1.518705
C16	C18	1.466360
C16	H39	1.095794
C17	C20	1.388337
C17	C19	1.387780
C19	C21	1.388108
C19	H40	1.081186
C20	C22	1.385583
C20	H41	1.083057
C21	C23	1.389183
C22	H42	1.082166
C22	C23	1.376903
C24	C26	1.386844
C24	C25	1.388907
C25	C27	1.387275
C25	H43	1.082908
C26	H44	1.082875
C26	C28	1.387790
C27	C29	1.389017
C27	H45	1.082309
C28	C29	1.387623
C28	H46	1.082316
C29	H47	1.082041

Solvation input


CPCM Dielectric	-0.03202719Eh
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	-2149.93713181	Eh
Nuclear Repulsion	2974.20283144	Eh
Electronic Energy	-5124.13996325	Eh
One Electron Energy	-8860.75837985	Eh
Two Electron Energy	3736.61841660	Eh
Potential Energy	-4293.39037680	Eh
Kinetic Energy	2143.45324500	Eh
Virial Ratio	2.00302497
Dispersion correction	-0.027187208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.00289	-3.05057	-1.04767
y	-25.50738	24.30634	-1.20104
z	0.07827	0.12609	0.20436
μ [Debye]			4.08422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93713181	Eh
Final Single Point Energy	-2149.96431902
CPCM Dielectric	-0.03202719	Eh
Nuclear Repulsion	2974.20283144	Eh
Dispersion correction	-0.027187208	Eh

Report data

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