Cyhalothrin_CONF207_octanol

Title:	Cyhalothrin_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455907
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_CONF207_octanol
Cl	3.144293	-5.205058	-1.806806
F	5.310028	-3.487740	-2.987590
F	5.988647	-4.426883	-1.180377
F	5.652748	-2.301919	-1.222866
O	-1.040359	-0.446913	-0.060113
O	-1.158145	-2.508300	-0.914375
O	-1.786379	4.323567	1.215843
N	-2.423939	0.317278	-3.040131
C	1.199027	-2.744663	1.280571
C	1.653804	-3.000371	-0.134270
C	0.843838	-1.766120	0.183775
C	0.147847	-3.667196	1.845207
C	2.188577	-2.263874	2.312982
C	3.051479	-2.828843	-0.532657
C	-0.534059	-1.660013	-0.333795
C	3.763984	-3.693334	-1.244942
C	-2.373106	-0.181406	-0.471449
C	5.183388	-3.471340	-1.656296
C	-2.883324	1.002249	0.310287
C	-2.389691	0.091355	-1.914514
C	-2.129526	2.166495	0.385395
C	-4.109645	0.912750	0.952802
C	-2.601458	3.236591	1.130937
C	-4.573428	1.995724	1.685762
C	-3.825563	3.156915	1.787957
C	-2.331984	5.565597	1.425101
C	-1.880996	6.301552	2.509072
C	-3.266613	6.091233	0.542445
C	-2.368620	7.586721	2.707096
C	-3.752132	7.372360	0.757182
C	-3.307357	8.123407	1.837717
H	1.111914	-3.789221	-0.642931
H	1.378602	-0.823086	0.221891
H	0.627823	-4.506453	2.351280
H	-0.464720	-3.144645	2.582438
H	-0.515246	-4.081458	1.087720
H	1.661381	-1.804996	3.151018
H	2.769314	-3.100662	2.705347
H	2.887419	-1.523260	1.925730
H	3.543292	-1.912960	-0.227486
H	-3.021484	-1.043914	-0.294290
H	-1.176671	2.252021	-0.123536
H	-4.695605	0.004983	0.888564
H	-5.524426	1.931309	2.197443
H	-4.194647	3.983702	2.381040
H	-1.150954	5.875936	3.186172
H	-3.607385	5.512407	-0.307393
H	-2.014865	8.165211	3.550622
H	-4.478802	7.786770	0.070449
H	-3.688285	9.123434	1.997844

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	1.727720
F2	C18	1.337404
F3	C18	1.337162
F4	C18	1.332556
O5	C15	1.342704
O5	C17	1.419826
O6	C15	1.202559
O7	C23	1.361279
O7	C26	1.372630
N8	C20	1.148576
C9	C13	1.508721
C9	C11	1.512173
C9	C10	1.507973
C9	C12	1.508264
C10	C14	1.463431
C10	H32	1.083820
C10	C11	1.510157
C11	H33	1.084776
C11	C15	1.475716
C12	H34	1.091256
C12	H35	1.091699
C12	H36	1.088619
C13	H37	1.091242
C13	H39	1.089428
C13	H38	1.091522
C14	H40	1.083444
C14	C16	1.327538
C16	C18	1.494390
C17	C20	1.468710
C17	H41	1.093480
C17	C19	1.507472
C19	C21	1.389000
C19	C22	1.387335
C21	C23	1.386960
C21	H42	1.083632
C22	C24	1.387501
C22	H43	1.082366
C23	C25	1.391566
C24	C25	1.384959
C24	H44	1.081834
C25	H45	1.082380
C26	C28	1.388851
C26	C27	1.385645
C27	C29	1.388758
C27	H46	1.082855
C28	C30	1.386769
C28	H47	1.083231
C29	C31	1.387472
C29	H48	1.082280
C30	C31	1.389047
C30	H49	1.082306
C31	H50	1.082035

Solvation input


CPCM Dielectric	-0.03511033Eh
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	-1928.19045554	Eh
Nuclear Repulsion	2980.28673938	Eh
Electronic Energy	-4908.47719491	Eh
One Electron Energy	-8567.43355315	Eh
Two Electron Energy	3658.95635824	Eh
Potential Energy	-3849.82217241	Eh
Kinetic Energy	1921.63171687	Eh
Virial Ratio	2.00341311
Dispersion correction	-0.023273408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.99303	38.73300	-1.26003
y	33.99701	-32.55116	1.44585
z	32.26561	-28.68509	3.58052
μ [Debye]			10.32430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19045554	Eh
Final Single Point Energy	-1928.21372894
CPCM Dielectric	-0.03511033	Eh
Nuclear Repulsion	2980.28673938	Eh
Dispersion correction	-0.023273408	Eh

Report data

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