Cyhalothrin_CONF30_octanol

Title:	Cyhalothrin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455941
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_CONF30_octanol
Cl	4.283176	-1.996361	1.273705
F	4.330965	-4.922900	0.438901
F	5.762430	-3.745708	-0.645160
F	4.032507	-4.528243	-1.657148
O	-1.799700	-1.297593	-0.127823
O	-0.427080	0.091630	0.966408
O	-3.601777	3.977989	0.458513
N	-4.533969	-2.890471	0.825512
C	1.304202	-0.224748	-1.621857
C	1.852921	-1.123918	-0.549017
C	0.375596	-1.177697	-0.900746
C	1.273441	1.256215	-1.331325
C	1.565173	-0.530475	-3.077183
C	2.660577	-2.301223	-0.864593
C	-0.613006	-0.706675	0.084860
C	3.693418	-2.753113	-0.163121
C	-2.898979	-0.860123	0.670742
C	4.455261	-3.990867	-0.513449
C	-3.548219	0.345818	0.040277
C	-3.811131	-2.002021	0.742590
C	-3.306659	1.595938	0.589801
C	-4.306009	0.218303	-1.119341
C	-3.806345	2.726379	-0.044377
C	-4.826250	1.352342	-1.720289
C	-4.569785	2.611159	-1.195775
C	-2.363025	4.327964	0.926765
C	-2.324445	5.201159	2.004541
C	-1.187899	3.883655	0.331341
C	-1.098435	5.634685	2.487911
C	0.030497	4.317957	0.833266
C	0.083645	5.191889	1.910500
H	2.083697	-0.624738	0.385067
H	0.055863	-2.033754	-1.484173
H	1.231093	1.486979	-0.269780
H	2.177765	1.719690	-1.729578
H	0.419754	1.729596	-1.820355
H	0.851391	0.007429	-3.703186
H	2.566868	-0.204426	-3.362779
H	1.473554	-1.588156	-3.321515
H	2.379887	-2.866287	-1.745232
H	-2.580049	-0.635505	1.692830
H	-2.727140	1.686256	1.500009
H	-4.497278	-0.755586	-1.553515
H	-5.424828	1.260313	-2.616775
H	-4.960755	3.499179	-1.676082
H	-3.247905	5.539773	2.457613
H	-1.211330	3.212143	-0.517870
H	-1.071382	6.316841	3.327900
H	0.945204	3.971968	0.368686
H	1.038219	5.525675	2.295116

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	1.727703
F2	C18	1.338322
F3	C18	1.336466
F4	C18	1.332494
O5	C15	1.342632
O5	C17	1.427410
O6	C15	1.203738
O7	C26	1.369762
O7	C23	1.364285
N8	C20	1.148353
C9	C12	1.509505
C9	C13	1.509817
C9	C11	1.513414
C9	C10	1.503524
C10	H32	1.083952
C10	C11	1.519571
C10	C14	1.462171
C11	H33	1.084182
C11	C15	1.473301
C12	H34	1.087163
C12	H36	1.091797
C12	H35	1.091429
C13	H38	1.091451
C13	H37	1.091194
C13	H39	1.089395
C14	H40	1.083332
C14	C16	1.327791
C16	C18	1.495048
C17	H41	1.093999
C17	C20	1.463255
C17	C19	1.507744
C19	C21	1.386769
C19	C22	1.391122
C21	C23	1.389160
C21	H42	1.082810
C22	H43	1.083305
C22	C24	1.384859
C23	C25	1.386302
C24	H44	1.081874
C24	C25	1.387627
C25	H45	1.082650
C26	C27	1.387645
C26	C28	1.390274
C27	C29	1.387333
C27	H46	1.082918
C28	C30	1.387457
C28	H47	1.082884
C29	H48	1.082428
C29	C31	1.388087
C30	C31	1.388170
C30	H49	1.082697
C31	H50	1.081921

Solvation input


CPCM Dielectric	-0.03277152Eh
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	-1928.18920621	Eh
Nuclear Repulsion	3135.78474741	Eh
Electronic Energy	-5063.97395362	Eh
One Electron Energy	-8877.93162104	Eh
Two Electron Energy	3813.95766742	Eh
Potential Energy	-3849.81505209	Eh
Kinetic Energy	1921.62584588	Eh
Virial Ratio	2.00341552
Dispersion correction	-0.026410332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.68210	28.88400	0.20190
y	40.92277	-39.13686	1.78591
z	-11.01834	9.33065	-1.68768
μ [Debye]			6.26670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18920621	Eh
Final Single Point Energy	-1928.21561654
CPCM Dielectric	-0.03277152	Eh
Nuclear Repulsion	3135.78474741	Eh
Dispersion correction	-0.026410332	Eh

Report data

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