Cyhalothrin_CONF161_octanol

Title:	Cyhalothrin_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455884
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF161_octanol
Cl	3.643431	-4.376801	1.210606
F	3.827368	-5.148085	-2.587885
F	3.301223	-6.442204	-0.950550
F	5.259806	-5.566846	-1.037927
O	-0.939892	-0.681123	-0.899795
O	0.164823	-0.443195	1.029650
O	-2.651075	3.912929	2.092752
N	-4.077308	-1.457848	-1.585060
C	2.704274	-0.485254	-0.793100
C	2.454237	-1.890893	-0.319926
C	1.331045	-1.092771	-0.966063
C	2.969265	0.560710	0.262372
C	3.481622	-0.242398	-2.065054
C	2.961284	-3.056666	-1.044123
C	0.170528	-0.704314	-0.144722
C	3.474167	-4.151264	-0.493821
C	-2.151567	-0.284909	-0.265363
C	3.965836	-5.327644	-1.275240
C	-2.317565	1.214311	-0.291256
C	-3.218647	-0.946978	-1.018702
C	-2.437728	1.906503	0.903210
C	-2.337225	1.891924	-1.506196
C	-2.580952	3.288739	0.883779
C	-2.475542	3.269666	-1.509689
C	-2.595453	3.977855	-0.322024
C	-3.396144	5.056981	2.224249
C	-4.719224	5.110514	1.803314
C	-2.803012	6.143084	2.848473
C	-5.448066	6.271673	2.011830
C	-3.547648	7.295439	3.060083
C	-4.867990	7.366385	2.639869
H	2.379714	-1.996468	0.756387
H	1.081665	-1.372763	-1.983159
H	2.587358	1.534139	-0.049886
H	2.534078	0.320371	1.228535
H	4.046114	0.661019	0.405070
H	4.553064	-0.334001	-1.880268
H	3.220112	-0.927130	-2.870977
H	3.293782	0.769778	-2.426577
H	2.904714	-3.026081	-2.125711
H	-2.202306	-0.657550	0.762161
H	-2.422995	1.380177	1.850365
H	-2.248769	1.354991	-2.442865
H	-2.488917	3.807278	-2.448711
H	-2.693919	5.055782	-0.346075
H	-5.181026	4.255968	1.323973
H	-1.771224	6.083667	3.171628
H	-6.478832	6.316402	1.684539
H	-3.087166	8.143339	3.550465
H	-5.443414	8.268314	2.801326

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	C16	1.727596
F2	C18	1.332085
F3	C18	1.337676
F4	C18	1.337121
O5	C15	1.343021
O5	C17	1.423954
O6	C15	1.203065
O7	C26	1.371596
O7	C23	1.362405
N8	C20	1.148498
C9	C13	1.510336
C9	C12	1.509398
C9	C11	1.511539
C9	C10	1.504072
C10	C11	1.521858
C10	H32	1.084043
C10	C14	1.463074
C11	H33	1.084007
C11	C15	1.473872
C12	H34	1.091294
C12	H36	1.090884
C12	H35	1.086564
C13	H38	1.089384
C13	H39	1.091093
C13	H37	1.091112
C14	H40	1.083498
C14	C16	1.328166
C16	C18	1.495401
C17	C19	1.508604
C17	H41	1.094185
C17	C20	1.464416
C19	C21	1.385755
C19	C22	1.391267
C21	H42	1.083669
C21	C23	1.389772
C22	C24	1.384672
C22	H43	1.083268
C23	C25	1.388903
C24	H44	1.082113
C24	C25	1.387969
C25	H45	1.082682
C26	C28	1.386031
C26	C27	1.389458
C27	C29	1.386715
C27	H46	1.083179
C28	H47	1.082842
C28	C30	1.388230
C29	H48	1.082404
C29	C31	1.388998
C30	H49	1.082337
C30	C31	1.387413
C31	H50	1.081969

Solvation input


CPCM Dielectric	-0.03283706Eh
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	-1928.18992658	Eh
Nuclear Repulsion	2995.64307999	Eh
Electronic Energy	-4923.83300658	Eh
One Electron Energy	-8598.08096618	Eh
Two Electron Energy	3674.24795960	Eh
Potential Energy	-3849.80711581	Eh
Kinetic Energy	1921.61718923	Eh
Virial Ratio	2.00342042
Dispersion correction	-0.023618861	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.04247	23.59430	0.55183
y	58.82417	-55.97312	2.85104
z	2.75097	-3.35094	-0.59998
μ [Debye]			7.53716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18992658	Eh
Final Single Point Energy	-1928.21354545
CPCM Dielectric	-0.03283706	Eh
Nuclear Repulsion	2995.64307999	Eh
Dispersion correction	-0.023618861	Eh

Report data

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