Cyhalothrin_CONF217_octanol

Title:	Cyhalothrin_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455912
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_CONF217_octanol
Cl	4.688630	-1.760932	-2.115585
F	6.107103	-3.345336	0.023706
F	5.672031	-4.570621	-1.682750
F	4.621505	-4.900348	0.165626
O	-0.839522	-0.701125	1.260808
O	0.293744	0.446842	-0.287109
O	-4.445361	3.937692	-0.221820
N	-2.557166	-0.022769	3.989879
C	0.410280	-2.488129	-1.512716
C	1.761904	-2.048821	-1.013328
C	0.553438	-1.933236	-0.111014
C	-0.222326	-1.662570	-2.605770
C	0.081350	-3.957247	-1.611962
C	2.801405	-3.016577	-0.654330
C	0.029431	-0.601265	0.239088
C	4.066103	-2.976637	-1.057441
C	-1.499854	0.487904	1.655431
C	5.114657	-3.955714	-0.634402
C	-2.589724	0.910045	0.690991
C	-2.085632	0.184028	2.963417
C	-2.969410	2.246878	0.684395
C	-3.216941	-0.014180	-0.129941
C	-3.988653	2.659893	-0.162877
C	-4.225656	0.419521	-0.980861
C	-4.616426	1.745542	-1.003614
C	-3.751648	4.943655	0.407793
C	-2.552906	5.401884	-0.120369
C	-4.302084	5.519610	1.540976
C	-1.901092	6.457043	0.501003
C	-3.643967	6.580524	2.149250
C	-2.443492	7.048959	1.634544
H	2.112715	-1.114938	-1.437557
H	0.466569	-2.670167	0.679969
H	-1.311236	-1.684221	-2.528314
H	0.095962	-0.622281	-2.601525
H	0.046395	-2.080914	-3.577311
H	-1.000868	-4.097592	-1.616682
H	0.473267	-4.375356	-2.540768
H	0.481719	-4.543016	-0.785470
H	2.515003	-3.827872	0.004128
H	-0.787106	1.307672	1.798355
H	-2.467233	2.947484	1.340723
H	-2.936397	-1.058955	-0.121490
H	-4.716050	-0.289535	-1.634854
H	-5.404910	2.078062	-1.667063
H	-2.136229	4.943945	-1.009197
H	-5.238064	5.147735	1.938733
H	-0.967459	6.820886	0.091871
H	-4.072537	7.038031	3.031545
H	-1.933192	7.875132	2.112070

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	1.727758
F2	C18	1.338139
F3	C18	1.337090
F4	C18	1.332508
O5	C15	1.344977
O5	C17	1.416176
O6	C15	1.202195
O7	C23	1.358244
O7	C26	1.374632
N8	C20	1.148361
C9	C13	1.508759
C9	C10	1.506409
C9	C12	1.508809
C9	C11	1.514321
C10	H32	1.084055
C10	C11	1.512587
C10	C14	1.464921
C11	C15	1.473534
C11	H33	1.084559
C12	H36	1.091382
C12	H35	1.087900
C12	H34	1.091876
C13	H37	1.091290
C13	H39	1.089270
C13	H38	1.091373
C14	H40	1.083417
C14	C16	1.327989
C16	C18	1.495667
C17	C20	1.465027
C17	C19	1.515310
C17	H41	1.095653
C19	C21	1.389722
C19	C22	1.386190
C21	C23	1.388275
C21	H42	1.083419
C22	H43	1.081818
C22	C24	1.389125
C23	C25	1.391753
C24	C25	1.382588
C24	H44	1.082106
C25	H45	1.082793
C26	C28	1.385210
C26	C27	1.387772
C27	C29	1.387200
C27	H46	1.083210
C28	C30	1.388760
C28	H47	1.082848
C29	C31	1.389056
C29	H48	1.082331
C30	C31	1.387622
C30	H49	1.082326
C31	H50	1.082127

Solvation input


CPCM Dielectric	-0.03431392Eh
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	-1928.18958882	Eh
Nuclear Repulsion	3044.09694207	Eh
Electronic Energy	-4972.28653089	Eh
One Electron Energy	-8694.83035955	Eh
Two Electron Energy	3722.54382866	Eh
Potential Energy	-3849.80364901	Eh
Kinetic Energy	1921.61406019	Eh
Virial Ratio	2.00342188
Dispersion correction	-0.024908333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.22765	45.37649	-0.85116
y	24.49417	-24.49654	-0.00237
z	-2.71164	1.62196	-1.08968
μ [Debye]			3.51456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18958882	Eh
Final Single Point Energy	-1928.21449716
CPCM Dielectric	-0.03431392	Eh
Nuclear Repulsion	3044.09694207	Eh
Dispersion correction	-0.024908333	Eh

Report data

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