Cyfluthrin_CONF346_octanol

Title:	Cyfluthrin_CONF346_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455135
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_CONF346_octanol
Cl	-2.942426	0.570417	-1.239669
Cl	-5.560150	0.771887	-0.034911
F	4.843221	-2.814963	1.850850
O	0.835987	1.552313	0.098544
O	0.298311	3.206738	-1.296353
O	2.312416	-3.247716	1.264345
N	1.315668	0.436554	-3.077354
C	-1.637516	4.028883	1.072978
C	-2.383067	3.326436	-0.006392
C	-1.132910	2.686198	0.557265
C	-2.188398	3.998310	2.477667
C	-0.906262	5.304957	0.740276
C	-3.694271	2.682334	0.227655
C	0.041210	2.554377	-0.316558
C	-4.020565	1.500118	-0.274218
C	1.984750	1.266422	-0.685954
C	2.758117	0.172265	0.003214
C	1.585074	0.823830	-2.029661
C	2.128271	-1.033909	0.297064
C	4.088906	0.370243	0.333275
C	2.838767	-2.049884	0.912410
C	4.802279	-0.639970	0.965172
C	4.173527	-1.830943	1.243942
C	1.329553	-3.820537	0.495602
C	0.262194	-4.398040	1.165278
C	1.420903	-3.878184	-0.889135
C	-0.727996	-5.042955	0.437394
C	0.416477	-4.514293	-1.603559
C	-0.659215	-5.098216	-0.947452
H	-2.261269	3.744655	-1.002926
H	-1.278499	1.855104	1.237675
H	-2.920774	4.795202	2.620734
H	-2.674020	3.051795	2.718435
H	-1.388319	4.150623	3.203965
H	-0.585463	5.358163	-0.297774
H	-1.562362	6.158312	0.921660
H	-0.026235	5.426775	1.374259
H	-4.438069	3.210743	0.813491
H	2.613621	2.154182	-0.802296
H	1.085801	-1.184125	0.040558
H	4.578359	1.307306	0.102249
H	5.842007	-0.502992	1.232118
H	0.210217	-4.347694	2.245687
H	2.262677	-3.439095	-1.410322
H	-1.560331	-5.496857	0.959501
H	0.483252	-4.558302	-2.682915
H	-1.437259	-5.593841	-1.512875

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	1.720123
Cl2	C15	1.719858
F3	C23	1.336085
O4	C16	1.420150
O4	C14	1.344661
O5	C14	1.204854
O6	C24	1.372993
O6	C21	1.354882
N7	C18	1.149010
C8	C11	1.509158
C8	C12	1.507908
C8	C9	1.488058
C8	C10	1.524267
C9	H30	1.087576
C9	C13	1.479494
C9	C10	1.513442
C10	H31	1.083915
C10	C14	1.469524
C11	H33	1.090728
C11	H32	1.091732
C11	H34	1.091254
C12	H36	1.091596
C12	H35	1.087792
C12	H37	1.091431
C13	C15	1.325134
C13	H38	1.084276
C16	C17	1.506728
C16	C18	1.470094
C16	H39	1.094135
C17	C19	1.392088
C17	C20	1.385328
C19	H40	1.084022
C19	C21	1.384074
C20	H41	1.082139
C20	C22	1.388785
C21	C23	1.392635
C22	H42	1.082154
C22	C23	1.375303
C24	C25	1.386085
C24	C26	1.388944
C25	H43	1.082830
C25	C27	1.387878
C26	H44	1.083060
C26	C28	1.387050
C27	H45	1.082314
C27	C29	1.387654
C28	H46	1.082315
C28	C29	1.388725
C29	H47	1.081989

Solvation input


CPCM Dielectric	-0.03344219Eh
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	-2149.93763653	Eh
Nuclear Repulsion	2966.30151241	Eh
Electronic Energy	-5116.23914894	Eh
One Electron Energy	-8846.58046981	Eh
Two Electron Energy	3730.34132087	Eh
Potential Energy	-4293.40744322	Eh
Kinetic Energy	2143.46980669	Eh
Virial Ratio	2.00301746
Dispersion correction	-0.024376876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51625	-4.59790	-0.08165
y	16.00402	-14.53274	1.47128
z	8.89417	-6.75563	2.13854
μ [Debye]			6.60118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93763653	Eh
Final Single Point Energy	-2149.96201341
CPCM Dielectric	-0.03344219	Eh
Nuclear Repulsion	2966.30151241	Eh
Dispersion correction	-0.024376876	Eh

Report data

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