Cyfluthrin_CONF10_octanol

Title:	Cyfluthrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455021
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF10_octanol
Cl	-3.215643	-0.652553	-2.248126
Cl	-4.906314	-1.079765	0.050310
F	4.257928	-3.014244	-0.947112
O	1.218614	2.121509	1.175083
O	0.940452	2.195087	-1.037838
O	1.836384	-2.809990	0.036641
N	3.648583	4.027129	-0.245735
C	-1.941982	3.181962	-0.298053
C	-1.990243	1.704730	-0.552006
C	-0.966390	2.270123	0.420517
C	-2.989903	3.831440	0.573668
C	-1.483890	4.075148	-1.424866
C	-3.060101	0.855170	-0.015826
C	0.458127	2.195945	0.063684
C	-3.636748	-0.153600	-0.656398
C	2.613915	1.978919	1.010775
C	3.038183	0.645290	0.421861
C	3.169852	3.119148	0.269056
C	2.183737	-0.449717	0.507021
C	4.306401	0.499431	-0.117965
C	2.593111	-1.688205	0.037158
C	4.724544	-0.740824	-0.580403
C	3.871241	-1.814137	-0.499753
C	0.597002	-2.805272	0.634561
C	0.482044	-2.760440	2.016369
C	-0.521387	-2.908524	-0.176286
C	-0.780604	-2.816557	2.588954
C	-1.777509	-2.980750	0.410455
C	-1.911814	-2.927184	1.790455
H	-1.579913	1.400481	-1.508310
H	-1.173630	2.116928	1.473322
H	-3.255198	3.236838	1.447121
H	-2.628893	4.795320	0.936241
H	-3.902180	4.013138	0.002463
H	-2.355963	4.439439	-1.971013
H	-0.951094	4.946113	-1.038885
H	-0.838886	3.573512	-2.141844
H	-3.417123	1.061527	0.986114
H	3.012488	2.056698	2.026673
H	1.196419	-0.350343	0.938402
H	4.988241	1.337342	-0.184946
H	5.712149	-0.868233	-1.004172
H	1.365857	-2.686135	2.638039
H	-0.410728	-2.945132	-1.252794
H	-0.877491	-2.780157	3.666301
H	-2.652127	-3.083766	-0.217510
H	-2.892989	-2.978756	2.243791

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	C15	1.720431
Cl2	C15	1.723083
F3	C23	1.337877
O4	C16	1.412159
O4	C14	1.348736
O5	C14	1.202493
O6	C21	1.353158
O6	C24	1.376081
N7	C18	1.148313
C8	C9	1.499679
C8	C12	1.509085
C8	C10	1.516434
C8	C11	1.509920
C9	C10	1.521100
C9	C13	1.467596
C9	H30	1.084184
C10	H31	1.083889
C10	C14	1.470402
C11	H34	1.091576
C11	H33	1.091262
C11	H32	1.089428
C12	H36	1.091528
C12	H37	1.087072
C12	H35	1.091557
C13	C15	1.326827
C13	H38	1.083481
C16	C18	1.469468
C16	H39	1.094056
C16	C17	1.518351
C17	C19	1.391535
C17	C20	1.386024
C19	H40	1.082017
C19	C21	1.386438
C20	H41	1.082353
C20	C22	1.388137
C21	C23	1.392030
C22	H42	1.082209
C22	C23	1.373547
C24	C26	1.385254
C24	C25	1.387306
C25	C27	1.387546
C25	H43	1.083107
C26	H44	1.082800
C26	C28	1.388281
C27	C29	1.389055
C27	H45	1.082307
C28	C29	1.387554
C28	H46	1.081623
C29	H47	1.082071

Solvation input


CPCM Dielectric	-0.03421079Eh
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	-2149.93659601	Eh
Nuclear Repulsion	3088.16299034	Eh
Electronic Energy	-5238.09958635	Eh
One Electron Energy	-9089.75660755	Eh
Two Electron Energy	3851.65702121	Eh
Potential Energy	-4293.39504174	Eh
Kinetic Energy	2143.45844573	Eh
Virial Ratio	2.00302229
Dispersion correction	-0.027921977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.38460	0.91257	-1.47203
y	21.16302	-20.89123	0.27179
z	10.81085	-8.33837	2.47248
μ [Debye]			7.34660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93659601	Eh
Final Single Point Energy	-2149.96451798
CPCM Dielectric	-0.03421079	Eh
Nuclear Repulsion	3088.16299034	Eh
Dispersion correction	-0.027921977	Eh

Report data

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