Cyhalothrin_CONF245_octanol

Title:	Cyhalothrin_CONF245_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455924
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_CONF245_octanol
Cl	3.027215	-5.468184	-0.574676
F	4.820949	-3.527220	-3.415858
F	3.851513	-5.446475	-3.453393
F	5.553985	-5.136812	-2.187481
O	-0.658006	-0.167917	-0.339624
O	-0.540883	-2.205565	0.564976
O	-3.772670	3.946567	2.088805
N	-3.509034	-1.606424	-1.442664
C	2.529764	-1.157555	0.537743
C	2.289234	-2.433163	-0.231137
C	1.399025	-1.233861	-0.462316
C	2.232375	-1.181792	2.016518
C	3.684585	-0.256623	0.175914
C	3.176293	-2.873923	-1.308473
C	-0.007854	-1.297592	-0.017105
C	3.541702	-4.129962	-1.540795
C	-2.018549	-0.070050	0.062935
C	4.444748	-4.553722	-2.654631
C	-2.447649	1.367916	-0.070371
C	-2.844673	-0.942666	-0.781194
C	-2.884673	2.042515	1.058922
C	-2.392407	2.013768	-1.300706
C	-3.287436	3.368248	0.955464
C	-2.785980	3.338951	-1.386007
C	-3.238564	4.024491	-0.266867
C	-3.575641	5.282822	2.321220
C	-4.667231	6.026703	2.743028
C	-2.318478	5.862693	2.205850
C	-4.494824	7.366629	3.061819
C	-2.163583	7.205551	2.516414
C	-3.246717	7.962087	2.945607
H	1.838747	-3.225108	0.355509
H	1.554841	-0.665832	-1.373376
H	1.453559	-1.892943	2.287044
H	3.131246	-1.459612	2.569339
H	1.923802	-0.193500	2.363406
H	3.503748	0.751629	0.552586
H	4.609257	-0.617927	0.629374
H	3.846386	-0.176101	-0.898254
H	3.557772	-2.114074	-1.979995
H	-2.146319	-0.402300	1.097311
H	-2.922561	1.543656	2.020098
H	-2.054367	1.491312	-2.187029
H	-2.752812	3.849523	-2.339315
H	-3.558147	5.054714	-0.359191
H	-5.639850	5.558371	2.828657
H	-1.466045	5.275794	1.886275
H	-5.345166	7.946396	3.397063
H	-1.184770	7.659267	2.429519
H	-3.116576	9.007588	3.192009

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	1.728850
F2	C18	1.332179
F3	C18	1.336771
F4	C18	1.337397
O5	C15	1.342714
O5	C17	1.422220
O6	C15	1.203060
O7	C26	1.370553
O7	C23	1.361751
N8	C20	1.148692
C9	C13	1.508711
C9	C12	1.508577
C9	C11	1.511460
C9	C10	1.508710
C10	C14	1.463488
C10	H32	1.083637
C10	C11	1.511371
C11	H33	1.084881
C11	C15	1.477018
C12	H35	1.091221
C12	H36	1.091911
C12	H34	1.088795
C13	H37	1.091401
C13	H38	1.091414
C13	H39	1.089266
C14	C16	1.328582
C14	H40	1.083438
C16	C18	1.495224
C17	C19	1.506534
C17	H41	1.093915
C17	C20	1.468500
C19	C21	1.386137
C19	C22	1.390648
C21	C23	1.389421
C21	H42	1.083584
C22	H43	1.082959
C22	C24	1.385022
C23	C25	1.388213
C24	H44	1.081933
C24	C25	1.388262
C25	H45	1.082597
C26	C27	1.386669
C26	C28	1.389251
C27	C29	1.388075
C27	H46	1.082892
C28	C30	1.386979
C28	H47	1.083153
C29	C31	1.387749
C29	H48	1.082405
C30	H49	1.082351
C30	C31	1.389148
C31	H50	1.082000

Solvation input


CPCM Dielectric	-0.03600047Eh
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	-1928.19064213	Eh
Nuclear Repulsion	2968.25117922	Eh
Electronic Energy	-4896.44182135	Eh
One Electron Energy	-8543.12955549	Eh
Two Electron Energy	3646.68773414	Eh
Potential Energy	-3849.80411237	Eh
Kinetic Energy	1921.61347025	Eh
Virial Ratio	2.00342273
Dispersion correction	-0.023186831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26759	23.39366	1.12607
y	55.27482	-51.31315	3.96167
z	25.61747	-24.50676	1.11072
μ [Debye]			10.84265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19064213	Eh
Final Single Point Energy	-1928.21382896
CPCM Dielectric	-0.03600047	Eh
Nuclear Repulsion	2968.25117922	Eh
Dispersion correction	-0.023186831	Eh

Report data

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