Cyhalothrin_CONF294_octanol

Title:	Cyhalothrin_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455937
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_CONF294_octanol
Cl	2.354806	-1.792917	-2.775598
F	5.122143	-2.948086	-2.439651
F	5.181000	-2.755917	-0.296560
F	4.960771	-1.008147	-1.534660
O	-1.579123	-1.823279	0.005553
O	-1.149263	-1.258744	2.121201
O	-2.994432	3.721582	1.319139
N	-4.131410	-1.608322	-2.065129
C	0.298434	-4.198296	0.495654
C	0.981860	-3.101517	-0.271707
C	0.298364	-2.792842	1.053326
C	-0.942097	-4.806321	-0.114543
C	1.112239	-5.202988	1.276859
C	2.437287	-2.966827	-0.343551
C	-0.865203	-1.890698	1.136641
C	3.109936	-2.429344	-1.355520
C	-2.668718	-0.911958	-0.013501
C	4.599096	-2.288630	-1.400041
C	-2.214306	0.521563	-0.165082
C	-3.476826	-1.313489	-1.168848
C	-2.756561	1.491162	0.663334
C	-1.271094	0.861762	-1.128844
C	-2.373954	2.818507	0.511560
C	-0.892396	2.187928	-1.261132
C	-1.441255	3.175174	-0.454198
C	-2.358411	4.878515	1.688085
C	-3.064696	6.064875	1.561386
C	-1.080721	4.864445	2.233838
C	-2.486170	7.251526	1.990828
C	-0.510679	6.059128	2.648542
C	-1.207711	7.254750	2.530235
H	0.443125	-2.769878	-1.151041
H	0.957520	-2.651867	1.902322
H	-0.669014	-5.719641	-0.646535
H	-1.662450	-5.080684	0.658315
H	-1.440861	-4.156240	-0.829280
H	0.481549	-5.691828	2.021488
H	1.503622	-5.977159	0.614694
H	1.952241	-4.758311	1.809260
H	3.013314	-3.322821	0.502662
H	-3.293551	-1.021380	0.878622
H	-3.481401	1.224043	1.423383
H	-0.835083	0.109422	-1.774713
H	-0.164579	2.465792	-2.012315
H	-1.141661	4.206545	-0.589913
H	-4.060758	6.057724	1.136736
H	-0.535592	3.934907	2.343683
H	-3.038802	8.177313	1.895778
H	0.484348	6.050398	3.074449
H	-0.757293	8.181869	2.859575

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	1.729706
F2	C18	1.337628
F3	C18	1.332156
F4	C18	1.337373
O5	C15	1.339249
O5	C17	1.420594
O6	C15	1.203916
O7	C23	1.361147
O7	C26	1.370816
N8	C20	1.148358
C9	C10	1.502943
C9	C13	1.510618
C9	C11	1.512051
C9	C12	1.510282
C10	C14	1.463411
C10	H32	1.083258
C10	C11	1.522550
C11	C15	1.474684
C11	H33	1.084046
C12	H36	1.087299
C12	H35	1.091555
C12	H34	1.091670
C13	H39	1.089400
C13	H38	1.091322
C13	H37	1.091424
C14	H40	1.083797
C14	C16	1.328693
C16	C18	1.496456
C17	H41	1.094657
C17	C20	1.465978
C17	C19	1.511440
C19	C21	1.385798
C19	C22	1.390763
C21	C23	1.389701
C21	H42	1.083707
C22	C24	1.385507
C22	H43	1.083175
C23	C25	1.389182
C24	C25	1.388180
C24	H44	1.082221
C25	H45	1.082544
C26	C27	1.386485
C26	C28	1.389437
C27	C29	1.388256
C27	H46	1.082829
C28	C30	1.387153
C28	H47	1.083177
C29	H48	1.082367
C29	C31	1.387598
C30	H49	1.082382
C30	C31	1.389015
C31	H50	1.082077

Solvation input


CPCM Dielectric	-0.03409634Eh
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	-1928.18757767	Eh
Nuclear Repulsion	3096.97411599	Eh
Electronic Energy	-5025.16169366	Eh
One Electron Energy	-8800.62871253	Eh
Two Electron Energy	3775.46701887	Eh
Potential Energy	-3849.78627864	Eh
Kinetic Energy	1921.59870097	Eh
Virial Ratio	2.00342885
Dispersion correction	-0.025073483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.21159	29.87669	0.66509
y	8.46938	-8.71456	-0.24518
z	21.50569	-20.16113	1.34456
μ [Debye]			3.86345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18757767	Eh
Final Single Point Energy	-1928.21265115
CPCM Dielectric	-0.03409634	Eh
Nuclear Repulsion	3096.97411599	Eh
Dispersion correction	-0.025073483	Eh

Report data

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