Cyfluthrin_CONF272_octanol

Title:	Cyfluthrin_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455104
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_CONF272_octanol
Cl	-2.844435	3.309174	-2.481787
Cl	-5.463630	4.127942	-1.576872
F	4.309357	-2.129928	2.657650
O	0.005331	0.743164	-0.798423
O	0.816266	2.754096	-0.242321
O	2.071651	-3.305650	1.857365
N	0.783535	-1.220104	-3.343005
C	-1.643989	2.789185	1.700750
C	-1.981208	3.562678	0.473721
C	-1.432889	2.160150	0.327809
C	-2.760788	2.174520	2.507682
C	-0.474409	3.236282	2.540342
C	-3.382493	3.841678	0.089160
C	-0.093364	1.965006	-0.244860
C	-3.834851	3.768465	-1.153940
C	1.272919	0.363584	-1.324327
C	2.110333	-0.319630	-0.273204
C	0.982309	-0.526242	-2.449907
C	1.687178	-1.529966	0.268091
C	3.270832	0.285453	0.188086
C	2.437276	-2.144617	1.255165
C	4.019997	-0.319193	1.187397
C	3.599292	-1.526305	1.702224
C	1.687486	-4.380197	1.096878
C	2.230179	-4.644362	-0.153888
C	0.753757	-5.237118	1.662532
C	1.817804	-5.777162	-0.841678
C	0.360176	-6.370520	0.966702
C	0.883415	-6.642903	-0.290136
H	-1.278284	4.350873	0.214866
H	-2.148591	1.388323	0.069915
H	-3.577995	1.810202	1.885246
H	-2.387758	1.328809	3.087796
H	-3.172953	2.899847	3.211105
H	0.013744	2.386444	3.019511
H	0.275534	3.784817	1.975485
H	-0.832234	3.897006	3.331276
H	-4.076635	4.152071	0.862110
H	1.809244	1.226932	-1.728515
H	0.774208	-2.003620	-0.076621
H	3.598333	1.229814	-0.227681
H	4.927621	0.140023	1.557329
H	2.969304	-3.987008	-0.594688
H	0.344489	-5.019148	2.641135
H	2.238804	-5.982407	-1.817607
H	-0.367134	-7.038178	1.410461
H	0.568151	-7.523738	-0.833204

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	1.719026
Cl2	C15	1.720760
F3	C23	1.334688
O4	C14	1.345017
O4	C16	1.423880
O5	C14	1.204199
O6	C21	1.358059
O6	C24	1.371340
N7	C18	1.148294
C8	C9	1.489164
C8	C12	1.507557
C8	C11	1.508706
C8	C10	1.524866
C9	C13	1.479638
C9	H30	1.087364
C9	C10	1.512954
C10	C14	1.469816
C10	H31	1.083723
C11	H33	1.091289
C11	H32	1.089946
C11	H34	1.091230
C12	H37	1.090950
C12	H36	1.087368
C12	H35	1.090927
C13	C15	1.324872
C13	H38	1.084264
C16	H39	1.093793
C16	C17	1.507615
C16	C18	1.463959
C17	C19	1.391752
C17	C20	1.387686
C19	H40	1.084753
C19	C21	1.383748
C20	H41	1.082560
C20	C22	1.387612
C21	C23	1.390127
C22	C23	1.378100
C22	H42	1.082363
C24	C26	1.387850
C24	C25	1.388782
C25	H43	1.082924
C25	C27	1.387928
C26	H44	1.082901
C26	C28	1.386970
C27	C29	1.388088
C27	H45	1.082499
C28	H46	1.082437
C28	C29	1.388385
C29	H47	1.081751

Solvation input


CPCM Dielectric	-0.03058499Eh
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	-2149.93725837	Eh
Nuclear Repulsion	2910.74136533	Eh
Electronic Energy	-5060.67862370	Eh
One Electron Energy	-8734.93933840	Eh
Two Electron Energy	3674.26071470	Eh
Potential Energy	-4293.40719026	Eh
Kinetic Energy	2143.46993189	Eh
Virial Ratio	2.00301722
Dispersion correction	-0.024320269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.44033	-7.68386	-0.24353
y	-11.48741	12.22015	0.73274
z	19.79678	-18.14187	1.65491
μ [Debye]			4.64179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93725837	Eh
Final Single Point Energy	-2149.96157864
CPCM Dielectric	-0.03058499	Eh
Nuclear Repulsion	2910.74136533	Eh
Dispersion correction	-0.024320269	Eh

Report data

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