Cyfluthrin_CONF42_octanol

Title:	Cyfluthrin_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455150
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_CONF42_octanol
Cl	-3.281653	5.053081	0.511294
Cl	-5.515452	3.997304	-0.976644
F	4.441349	-2.262249	2.501744
O	0.727206	0.651873	-1.537609
O	0.845632	2.124520	0.137219
O	2.722467	-3.475312	0.906159
N	2.699100	-0.280638	-4.013511
C	-1.880988	0.770224	0.910638
C	-2.128133	2.119568	0.301070
C	-1.253495	1.116421	-0.427794
C	-2.960824	-0.283426	0.876607
C	-1.038748	0.703539	2.161723
C	-3.421712	2.479169	-0.291999
C	0.190046	1.380114	-0.544287
C	-3.984938	3.679971	-0.251195
C	2.146066	0.693204	-1.653281
C	2.810400	-0.109021	-0.561337
C	2.438111	0.136669	-2.976005
C	2.443158	-1.438930	-0.378161
C	3.739630	0.486327	0.275373
C	2.992212	-2.170014	0.661344
C	4.308825	-0.246737	1.306835
C	3.920698	-1.553108	1.496212
C	1.501948	-4.002606	0.560947
C	0.311018	-3.385030	0.921880
C	1.502286	-5.214403	-0.112178
C	-0.890238	-3.993963	0.589957
C	0.292163	-5.817528	-0.427018
C	-0.906481	-5.208732	-0.083335
H	-1.584290	2.931254	0.770839
H	-1.693347	0.614810	-1.282222
H	-3.495991	-0.326040	-0.070865
H	-2.524743	-1.269682	1.044574
H	-3.691573	-0.107312	1.668029
H	-0.447264	-0.214478	2.185540
H	-0.360200	1.545607	2.273271
H	-1.691349	0.694193	3.036263
H	-3.970739	1.705765	-0.815762
H	2.515578	1.723752	-1.645636
H	1.726745	-1.905282	-1.044710
H	4.021698	1.521365	0.135075
H	5.033417	0.201143	1.974151
H	0.313681	-2.443991	1.459162
H	2.440371	-5.682455	-0.383549
H	-1.820734	-3.516451	0.869678
H	0.290890	-6.764589	-0.951278
H	-1.848245	-5.678226	-0.335369

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	1.720881
Cl2	C15	1.723209
F3	C23	1.336059
O4	C16	1.424167
O4	C14	1.343713
O5	C14	1.203488
O6	C21	1.355175
O6	C24	1.373636
N7	C18	1.148338
C8	C12	1.509645
C8	C9	1.501127
C8	C10	1.518223
C8	C11	1.509100
C9	H30	1.084104
C9	C13	1.467784
C9	C10	1.517412
C10	C14	1.472045
C10	H31	1.084034
C11	H33	1.091366
C11	H34	1.091494
C11	H32	1.089001
C12	H36	1.087175
C12	H37	1.091236
C12	H35	1.092326
C13	C15	1.326957
C13	H38	1.083472
C16	C17	1.509055
C16	C18	1.464452
C16	H39	1.094818
C17	C19	1.391790
C17	C20	1.384916
C19	C21	1.384382
C19	H40	1.083983
C20	H41	1.081919
C20	C22	1.387544
C21	C23	1.392718
C22	H42	1.082100
C22	C23	1.375904
C24	C26	1.386200
C24	C25	1.389240
C25	H43	1.083621
C25	C27	1.387079
C26	H44	1.082921
C26	C28	1.388266
C27	H45	1.082628
C27	C29	1.388974
C28	H46	1.082485
C28	C29	1.387623
C29	H47	1.082065

Solvation input


CPCM Dielectric	-0.03358285Eh
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	-2149.93824318	Eh
Nuclear Repulsion	2956.17504022	Eh
Electronic Energy	-5106.11328341	Eh
One Electron Energy	-8824.88091880	Eh
Two Electron Energy	3718.76763539	Eh
Potential Energy	-4293.39971372	Eh
Kinetic Energy	2143.46147054	Eh
Virial Ratio	2.00302164
Dispersion correction	-0.025864623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.59262	-2.71020	-1.11758
y	-26.20409	25.60719	-0.59690
z	6.48729	-5.56524	0.92205
μ [Debye]			3.98295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93824318	Eh
Final Single Point Energy	-2149.96410781
CPCM Dielectric	-0.03358285	Eh
Nuclear Repulsion	2956.17504022	Eh
Dispersion correction	-0.025864623	Eh

Report data

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