Cyhalothrin_CONF358_octanol

Title:	Cyhalothrin_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455956
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_CONF358_octanol
Cl	2.641126	-2.627877	1.396471
F	5.192916	-3.854030	-1.258364
F	3.961828	-5.038744	0.051893
F	5.389502	-3.664886	0.878900
O	-1.278528	-1.297511	0.249831
O	0.052089	0.492421	0.413959
O	-3.572843	4.024333	0.157807
N	-3.926649	-2.461956	1.848199
C	1.192759	-0.751898	-2.267389
C	2.133450	-0.948210	-1.130632
C	0.693604	-1.361391	-0.959903
C	0.798767	0.649532	-2.658650
C	1.249986	-1.707248	-3.433555
C	3.177922	-1.992694	-1.151279
C	-0.165268	-0.602426	-0.038118
C	3.469171	-2.758973	-0.110094
C	-2.264793	-0.623570	1.024673
C	4.511499	-3.831112	-0.113695
C	-2.988415	0.414562	0.201495
C	-3.184367	-1.669574	1.475547
C	-2.952585	1.740146	0.602291
C	-3.637228	0.044073	-0.971899
C	-3.556065	2.707103	-0.192173
C	-4.251857	1.017303	-1.742365
C	-4.206832	2.351254	-1.364134
C	-2.469220	4.604780	0.723548
C	-1.176050	4.307462	0.308754
C	-2.697610	5.562095	1.701981
C	-0.109504	4.976348	0.892110
C	-1.621464	6.230403	2.267587
C	-0.323912	5.938099	1.870518
H	2.418994	-0.048167	-0.590814
H	0.477509	-2.422744	-1.009369
H	1.458743	1.005527	-3.451807
H	-0.221902	0.673818	-3.044796
H	0.867513	1.361323	-1.838814
H	2.003604	-1.385556	-4.155000
H	1.490788	-2.727507	-3.132058
H	0.289708	-1.736100	-3.950807
H	3.746865	-2.123905	-2.064761
H	-1.823995	-0.169014	1.917647
H	-2.448270	2.012883	1.521446
H	-3.666610	-0.992379	-1.285047
H	-4.762787	0.739491	-2.654822
H	-4.675785	3.113418	-1.973619
H	-0.991878	3.567829	-0.460679
H	-3.711332	5.783869	2.012331
H	0.897820	4.744189	0.570536
H	-1.802099	6.978661	3.028675
H	0.513813	6.456813	2.317583

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	1.724118
F2	C18	1.332337
F3	C18	1.337136
F4	C18	1.335577
O5	C15	1.343654
O5	C17	1.423831
O6	C15	1.204287
O7	C26	1.369294
O7	C23	1.363034
N8	C20	1.147920
C9	C11	1.526485
C9	C10	1.488507
C9	C12	1.507422
C9	C13	1.508613
C10	C11	1.507655
C10	H32	1.087666
C10	C14	1.477259
C11	C15	1.470842
C11	H33	1.084257
C12	H36	1.087889
C12	H34	1.091512
C12	H35	1.091542
C13	H37	1.091746
C13	H39	1.091108
C13	H38	1.090786
C14	H40	1.084141
C14	C16	1.325170
C16	C18	1.495307
C17	H41	1.094681
C17	C20	1.463908
C17	C19	1.509625
C19	C22	1.391069
C19	C21	1.385314
C21	H42	1.083312
C21	C23	1.389376
C22	H43	1.083124
C22	C24	1.385122
C23	C25	1.386946
C24	H44	1.082038
C24	C25	1.387268
C25	H45	1.082720
C26	C28	1.387784
C26	C27	1.390230
C27	H46	1.083053
C27	C29	1.387528
C28	H47	1.083113
C28	C30	1.387312
C29	H48	1.082594
C29	C31	1.388603
C30	H49	1.082485
C30	C31	1.388073
C31	H50	1.081996

Solvation input


CPCM Dielectric	-0.03217652Eh
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	-1928.18653254	Eh
Nuclear Repulsion	3159.77879858	Eh
Electronic Energy	-5087.96533112	Eh
One Electron Energy	-8926.43710879	Eh
Two Electron Energy	3838.47177767	Eh
Potential Energy	-3849.82746057	Eh
Kinetic Energy	1921.64092803	Eh
Virial Ratio	2.00340626
Dispersion correction	-0.026586948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66452	27.47986	0.81534
y	38.42826	-36.96938	1.45887
z	-18.75918	16.62703	-2.13216
μ [Debye]			6.88597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18653254	Eh
Final Single Point Energy	-1928.21311948
CPCM Dielectric	-0.03217652	Eh
Nuclear Repulsion	3159.77879858	Eh
Dispersion correction	-0.026586948	Eh

Report data

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