Cyhalothrin_CONF145_octanol

Title:	Cyhalothrin_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455870
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_CONF145_octanol
Cl	2.776625	-4.963070	-1.636947
F	5.689368	-2.613818	-0.612274
F	5.321196	-3.516165	-2.532233
F	5.605925	-4.756754	-0.803701
O	-0.824415	0.187422	-0.776808
O	-1.216920	-2.013778	-0.940473
O	-3.933264	3.836363	1.902199
N	-1.863480	2.335882	-3.080773
C	1.010530	-2.013320	1.289359
C	1.528315	-2.572882	-0.008083
C	0.834249	-1.226104	0.007851
C	-0.160532	-2.717479	1.927562
C	1.965986	-1.428108	2.301022
C	2.960955	-2.624702	-0.298572
C	-0.494904	-1.105866	-0.620652
C	3.583542	-3.592263	-0.961890
C	-2.136219	0.487672	-1.256433
C	5.055325	-3.613865	-1.224575
C	-3.013755	0.907275	-0.103680
C	-1.975204	1.533351	-2.267049
C	-3.043323	2.228387	0.327803
C	-3.740096	-0.071849	0.561890
C	-3.806599	2.564406	1.438497
C	-4.497737	0.279610	1.669431
C	-4.531651	1.589504	2.114731
C	-3.000523	4.794659	1.596664
C	-1.654531	4.613495	1.888056
C	-3.457313	5.982475	1.047582
C	-0.760989	5.637899	1.612489
C	-2.553972	7.004529	0.789489
C	-1.204719	6.834816	1.064909
H	0.934710	-3.382603	-0.416077
H	1.462135	-0.347140	-0.081267
H	0.206491	-3.449758	2.648503
H	-0.790178	-2.009374	2.469234
H	-0.785899	-3.251230	1.215762
H	2.747892	-0.816007	1.853565
H	1.421280	-0.792735	3.001209
H	2.446287	-2.220056	2.878385
H	3.570032	-1.805471	0.063521
H	-2.574518	-0.378039	-1.760368
H	-2.484854	2.989140	-0.204495
H	-3.718413	-1.098376	0.220061
H	-5.068248	-0.475609	2.193628
H	-5.125826	1.863824	2.977338
H	-1.304658	3.687332	2.327344
H	-4.510937	6.107864	0.831232
H	0.289035	5.499581	1.835609
H	-2.910092	7.934120	0.364788
H	-0.502226	7.631207	0.857701

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	1.727984
F2	C18	1.333048
F3	C18	1.337984
F4	C18	1.336597
O5	C17	1.428643
O5	C15	1.343710
O6	C15	1.203286
O7	C26	1.371747
O7	C23	1.359757
N8	C20	1.148340
C9	C13	1.509580
C9	C11	1.514281
C9	C10	1.504848
C9	C12	1.508154
C10	H32	1.083732
C10	C14	1.462712
C10	C11	1.515187
C11	H33	1.083864
C11	C15	1.475168
C12	H35	1.091456
C12	H34	1.091189
C12	H36	1.087489
C13	H39	1.091430
C13	H38	1.091176
C13	H37	1.089157
C14	C16	1.328074
C14	H40	1.083155
C16	C18	1.495197
C17	C20	1.463118
C17	C19	1.508302
C17	H41	1.093395
C19	C21	1.390104
C19	C22	1.388970
C21	H42	1.083501
C21	C23	1.388935
C22	H43	1.082162
C22	C24	1.387152
C23	C25	1.390477
C24	C25	1.383931
C24	H44	1.081952
C25	H45	1.082768
C26	C27	1.389037
C26	C28	1.386021
C27	H46	1.083126
C27	C29	1.386996
C28	C30	1.388248
C28	H47	1.082891
C29	H48	1.082342
C29	C31	1.389011
C30	C31	1.387495
C30	H49	1.082281
C31	H50	1.081975

Solvation input


CPCM Dielectric	-0.03171505Eh
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	-1928.18953686	Eh
Nuclear Repulsion	3054.09375020	Eh
Electronic Energy	-4982.28328707	Eh
One Electron Energy	-8714.74169995	Eh
Two Electron Energy	3732.45841288	Eh
Potential Energy	-3849.80579950	Eh
Kinetic Energy	1921.61626264	Eh
Virial Ratio	2.00342070
Dispersion correction	-0.024310410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.83262	34.38991	-0.44271
y	32.11732	-31.68893	0.42839
z	27.52107	-24.96225	2.55882
μ [Debye]			6.68985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18953686	Eh
Final Single Point Energy	-1928.21384727
CPCM Dielectric	-0.03171505	Eh
Nuclear Repulsion	3054.0937502	Eh
Dispersion correction	-0.024310410	Eh

Report data

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