Cyhalothrin_CONF4_octanol

Title:	Cyhalothrin_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455964
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_CONF4_octanol
Cl	3.441658	-0.499579	-1.854622
F	4.820610	0.911293	0.415320
F	5.526978	-1.108556	0.258673
F	4.304944	-0.524748	1.930585
O	-2.493629	-1.626970	0.993389
O	-1.910824	-1.219549	-1.123949
O	-2.008788	3.378774	0.866882
N	-4.985482	-2.615541	-1.108739
C	0.494948	-3.097573	-0.298970
C	0.954775	-1.664800	-0.344807
C	-0.281810	-2.029368	0.445369
C	-0.044153	-3.700360	-1.571673
C	1.241126	-4.089885	0.559286
C	2.153296	-1.245106	0.390442
C	-1.604121	-1.577506	-0.018171
C	3.253864	-0.742878	-0.155468
C	-3.813166	-1.188834	0.745263
C	4.475775	-0.364588	0.619708
C	-3.932679	0.300583	0.477250
C	-4.437363	-1.985254	-0.320661
C	-2.899632	1.155679	0.826173
C	-5.106326	0.812398	-0.065595
C	-3.021241	2.514043	0.562966
C	-5.229934	2.176400	-0.275424
C	-4.182796	3.036261	0.019557
C	-0.733249	3.090562	0.461454
C	-0.456867	2.375191	-0.698869
C	0.297262	3.592539	1.244813
C	0.865318	2.167588	-1.065221
C	1.613220	3.382305	0.859941
C	1.904731	2.666682	-0.293039
H	0.776373	-1.161652	-1.289129
H	-0.172100	-2.055765	1.523963
H	-0.804746	-4.451870	-1.352031
H	-0.476691	-2.967291	-2.248550
H	0.766105	-4.198631	-2.106650
H	2.138069	-4.439159	0.044581
H	1.546040	-3.681169	1.522024
H	0.613518	-4.960245	0.757717
H	2.144789	-1.374510	1.466186
H	-4.356020	-1.429819	1.664243
H	-1.992452	0.788800	1.289795
H	-5.927462	0.157332	-0.328696
H	-6.144600	2.572234	-0.696110
H	-4.264037	4.098333	-0.173210
H	-1.251922	1.986823	-1.322530
H	0.067663	4.147859	2.145647
H	1.078192	1.613866	-1.970302
H	2.414077	3.777400	1.471633
H	2.930785	2.507891	-0.592889

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	1.726727
F2	C18	1.337370
F3	C18	1.337484
F4	C18	1.331628
O5	C15	1.347934
O5	C17	1.412341
O6	C15	1.202059
O7	C26	1.369101
O7	C23	1.365718
N8	C20	1.148374
C9	C12	1.507898
C9	C10	1.505450
C9	C13	1.509327
C9	C11	1.516066
C10	H32	1.084772
C10	C14	1.467374
C10	C11	1.512095
C11	C15	1.472262
C11	H33	1.084481
C12	H36	1.091326
C12	H35	1.087493
C12	H34	1.091564
C13	H38	1.089443
C13	H39	1.091235
C13	H37	1.091522
C14	H40	1.083533
C14	C16	1.327215
C16	C18	1.495683
C17	C19	1.518051
C17	H41	1.094207
C17	C20	1.469728
C19	C21	1.385685
C19	C22	1.390713
C21	C23	1.388963
C21	H42	1.082830
C22	C24	1.385572
C22	H43	1.082866
C23	C25	1.384635
C24	C25	1.386677
C24	H44	1.081793
C25	H45	1.082477
C26	C27	1.390860
C26	C28	1.388375
C27	H46	1.082541
C27	C29	1.387619
C28	C30	1.387109
C28	H47	1.082866
C29	C31	1.387710
C29	H48	1.082171
C30	H49	1.082423
C30	C31	1.387969
C31	H50	1.080700

Solvation input


CPCM Dielectric	-0.03403673Eh
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	-1928.18674069	Eh
Nuclear Repulsion	3319.96491706	Eh
Electronic Energy	-5248.15165775	Eh
One Electron Energy	-9246.90403556	Eh
Two Electron Energy	3998.75237781	Eh
Potential Energy	-3849.80869658	Eh
Kinetic Energy	1921.62195589	Eh
Virial Ratio	2.00341627
Dispersion correction	-0.030280721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.40076	28.29370	-0.10706
y	-7.12634	6.69287	-0.43347
z	-0.25613	2.15051	1.89438
μ [Debye]			4.94707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18674069	Eh
Final Single Point Energy	-1928.21702141
CPCM Dielectric	-0.03403673	Eh
Nuclear Repulsion	3319.96491706	Eh
Dispersion correction	-0.030280721	Eh

Report data

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