Cyhalothrin_CONF152_octanol

Title:	Cyhalothrin_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455876
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_CONF152_octanol
Cl	4.243589	-3.890186	1.282698
F	3.781437	-5.479929	-2.227726
F	3.825581	-6.404854	-0.283318
F	5.555936	-5.368262	-1.012783
O	-1.005287	-0.862569	-0.736530
O	0.336285	-0.335851	0.972042
O	-2.959752	3.968614	2.012226
N	-4.216478	-1.453195	-1.122174
C	2.567148	-0.616711	-1.225529
C	2.505272	-1.897754	-0.438105
C	1.237628	-1.310209	-1.032194
C	2.899819	0.645012	-0.467486
C	3.115603	-0.620363	-2.632415
C	2.993798	-3.159792	-0.995864
C	0.193454	-0.782638	-0.135787
C	3.727389	-4.063636	-0.356547
C	-2.119952	-0.337657	-0.031105
C	4.218955	-5.332166	-0.977494
C	-2.211369	1.166426	-0.146621
C	-3.287318	-0.970606	-0.650115
C	-2.552077	1.910672	0.971760
C	-1.986345	1.788860	-1.369347
C	-2.666410	3.291359	0.867304
C	-2.091265	3.168056	-1.454007
C	-2.428659	3.928903	-0.343820
C	-3.695623	5.124194	1.953835
C	-4.906710	5.178389	1.274668
C	-3.220779	6.224646	2.651522
C	-5.641616	6.354603	1.297373
C	-3.972482	7.391817	2.675106
C	-5.180552	7.463848	1.995700
H	2.613339	-1.774405	0.633628
H	0.854131	-1.811668	-1.913660
H	2.394636	1.507022	-0.907863
H	2.635468	0.598951	0.586637
H	3.974748	0.827570	-0.526450
H	2.787872	0.276364	-3.161520
H	4.207036	-0.616167	-2.618002
H	2.791572	-1.478860	-3.219887
H	2.732346	-3.374043	-2.025292
H	-2.103293	-0.637892	1.022146
H	-2.728363	1.425597	1.924942
H	-1.731310	1.211753	-2.249035
H	-1.906214	3.663856	-2.398022
H	-2.496456	5.006202	-0.429264
H	-5.279835	4.313512	0.739239
H	-2.275355	6.165362	3.176315
H	-6.586338	6.398959	0.770605
H	-3.604444	8.250075	3.222975
H	-5.761789	8.376432	2.012321

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	1.727331
F2	C18	1.332793
F3	C18	1.336893
F4	C18	1.337934
O5	C15	1.343228
O5	C17	1.419731
O6	C15	1.203040
O7	C26	1.371233
O7	C23	1.362193
N8	C20	1.148508
C9	C11	1.511933
C9	C13	1.510015
C9	C12	1.509054
C9	C10	1.504971
C10	C11	1.518246
C10	H32	1.084207
C10	C14	1.463726
C11	C15	1.473830
C11	H33	1.084211
C12	H35	1.087740
C12	H36	1.091914
C12	H34	1.091880
C13	H37	1.091549
C13	H38	1.091536
C13	H39	1.089558
C14	H40	1.083505
C14	C16	1.328087
C16	C18	1.495453
C17	C19	1.511280
C17	H41	1.095334
C17	C20	1.465108
C19	C21	1.385915
C19	C22	1.390366
C21	C23	1.389345
C21	H42	1.083942
C22	H43	1.082565
C22	C24	1.385770
C23	C25	1.389176
C24	H44	1.082232
C24	C25	1.387529
C25	H45	1.082807
C26	C27	1.389581
C26	C28	1.386809
C27	C29	1.387113
C27	H46	1.083475
C28	H47	1.082935
C28	C30	1.388489
C29	C31	1.389484
C29	H48	1.082567
C30	C31	1.387881
C30	H49	1.082691
C31	H50	1.082092

Solvation input


CPCM Dielectric	-0.03381497Eh
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	-1928.18988913	Eh
Nuclear Repulsion	2992.96597595	Eh
Electronic Energy	-4921.15586508	Eh
One Electron Energy	-8592.65823922	Eh
Two Electron Energy	3671.50237414	Eh
Potential Energy	-3849.79093058	Eh
Kinetic Energy	1921.60104145	Eh
Virial Ratio	2.00342883
Dispersion correction	-0.023854670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.97376	27.39782	0.42406
y	56.83721	-54.32998	2.50724
z	-3.78116	2.76193	-1.01923
μ [Debye]			6.96327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18988913	Eh
Final Single Point Energy	-1928.2137438
CPCM Dielectric	-0.03381497	Eh
Nuclear Repulsion	2992.96597595	Eh
Dispersion correction	-0.023854670	Eh

Report data

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