Cyhalothrin_CONF259_octanol

Title:	Cyhalothrin_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455928
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_CONF259_octanol
Cl	2.818835	-5.576690	-0.539897
F	5.018540	-3.609084	-3.057545
F	3.997388	-5.488707	-3.294048
F	5.543679	-5.289790	-1.817072
O	-0.576612	-0.105390	-0.498887
O	-0.628131	-2.112232	0.489650
O	-3.917720	3.823934	1.995657
N	-3.252137	-1.141906	-2.241590
C	2.471824	-1.300924	0.729341
C	2.218307	-2.517647	-0.122871
C	1.435399	-1.247370	-0.370461
C	2.051085	-1.371936	2.175767
C	3.712760	-0.469322	0.513396
C	3.180429	-2.966234	-1.128663
C	-0.009440	-1.244907	-0.069118
C	3.505391	-4.229828	-1.377392
C	-1.975203	0.053605	-0.294831
C	4.518634	-4.649712	-2.392558
C	-2.294389	1.525356	-0.269382
C	-2.686266	-0.622057	-1.387267
C	-2.929994	2.046810	0.846041
C	-1.950006	2.350100	-1.335076
C	-3.239160	3.400615	0.894121
C	-2.257704	3.698937	-1.269984
C	-2.905964	4.234393	-0.164825
C	-3.761905	5.104618	2.459230
C	-4.910926	5.812631	2.777630
C	-2.503887	5.655428	2.670633
C	-4.798503	7.084972	3.321654
C	-2.406943	6.932840	3.202903
C	-3.549414	7.652189	3.530733
H	1.659720	-3.301536	0.374825
H	1.715103	-0.651994	-1.232769
H	1.204899	-2.034755	2.347278
H	2.881391	-1.740710	2.780595
H	1.786991	-0.380282	2.548670
H	3.572257	0.526861	0.936420
H	4.570752	-0.923356	1.012310
H	3.966102	-0.340140	-0.538227
H	3.671612	-2.202587	-1.719294
H	-2.295084	-0.410645	0.641927
H	-3.193214	1.407163	1.680073
H	-1.454729	1.949478	-2.210724
H	-2.000821	4.349220	-2.095694
H	-3.151465	5.288466	-0.144505
H	-5.883781	5.367765	2.609000
H	-1.607546	5.096015	2.431411
H	-5.695429	7.635281	3.575834
H	-1.427937	7.363770	3.369342
H	-3.465347	8.646216	3.949992

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	1.728234
F2	C18	1.332299
F3	C18	1.337271
F4	C18	1.338507
O5	C15	1.343460
O5	C17	1.422313
O6	C15	1.203018
O7	C23	1.361258
O7	C26	1.370886
N8	C20	1.149052
C9	C13	1.509343
C9	C12	1.508049
C9	C11	1.512154
C9	C10	1.506967
C10	C14	1.462370
C10	H32	1.083606
C10	C11	1.512564
C11	H33	1.084565
C11	C15	1.475931
C12	H35	1.091430
C12	H36	1.091870
C12	H34	1.088474
C13	H37	1.091362
C13	H38	1.091427
C13	H39	1.089395
C14	C16	1.328208
C14	H40	1.083172
C16	C18	1.494499
C17	C19	1.506180
C17	C20	1.468178
C17	H41	1.093329
C19	C21	1.385668
C19	C22	1.390865
C21	H42	1.083532
C21	C23	1.389490
C22	H43	1.082847
C22	C24	1.385019
C23	C25	1.388370
C24	C25	1.388643
C24	H44	1.081968
C25	H45	1.082476
C26	C27	1.386690
C26	C28	1.389493
C27	C29	1.388327
C27	H46	1.082954
C28	H47	1.083327
C28	C30	1.387260
C29	C31	1.387686
C29	H48	1.082554
C30	H49	1.082523
C30	C31	1.389308
C31	H50	1.082098

Solvation input


CPCM Dielectric	-0.03469669Eh
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	-1928.19035675	Eh
Nuclear Repulsion	2965.86136001	Eh
Electronic Energy	-4894.05171676	Eh
One Electron Energy	-8538.33576749	Eh
Two Electron Energy	3644.28405073	Eh
Potential Energy	-3849.80154495	Eh
Kinetic Energy	1921.61118820	Eh
Virial Ratio	2.00342378
Dispersion correction	-0.023091478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64195	23.73325	1.09130
y	54.45214	-50.73986	3.71228
z	27.31125	-25.73166	1.57960
μ [Debye]			10.62310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.19035675	Eh
Final Single Point Energy	-1928.21344823
CPCM Dielectric	-0.03469669	Eh
Nuclear Repulsion	2965.86136001	Eh
Dispersion correction	-0.023091478	Eh

Report data

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