Cyfluthrin_CONF108_octanol

Title:	Cyfluthrin_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455025
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_CONF108_octanol
Cl	-2.571818	6.097366	0.205036
Cl	-4.607902	5.808898	-1.817434
F	2.659037	-3.162944	2.829360
O	0.370669	0.810447	-1.394406
O	0.515782	2.106058	0.419847
O	0.980595	-3.831337	0.771565
N	2.495815	-0.377807	-3.623395
C	-2.583438	1.591726	0.505159
C	-2.297335	2.964629	-0.027329
C	-1.604314	1.761592	-0.641791
C	-3.882378	0.901781	0.163769
C	-2.093510	1.259911	1.893800
C	-3.262659	3.708193	-0.845168
C	-0.153308	1.607795	-0.447922
C	-3.447584	5.022174	-0.815030
C	1.761005	0.523502	-1.283215
C	2.041441	-0.485965	-0.198258
C	2.153042	0.015243	-2.600159
C	1.429242	-1.734903	-0.239548
C	2.879905	-0.155944	0.855190
C	1.642276	-2.643181	0.780408
C	3.105930	-1.064915	1.878568
C	2.475641	-2.288135	1.837535
C	1.685403	-5.006617	0.748658
C	2.995573	-5.098144	0.299608
C	0.998884	-6.137363	1.171557
C	3.621889	-6.338180	0.296388
C	1.636277	-7.367800	1.154993
C	2.952424	-7.475209	0.724022
H	-1.661608	3.567595	0.611013
H	-1.970014	1.431012	-1.607226
H	-3.790287	-0.172675	0.331414
H	-4.687548	1.268254	0.803387
H	-4.187693	1.042150	-0.872428
H	-1.818392	0.205974	1.967906
H	-1.239363	1.855692	2.207314
H	-2.895775	1.440520	2.611775
H	-3.875908	3.149308	-1.541984
H	2.339270	1.436136	-1.106533
H	0.774352	-2.014332	-1.057180
H	3.357334	0.814386	0.890073
H	3.750509	-0.817807	2.711955
H	3.532876	-4.226766	-0.053838
H	-0.025100	-6.050584	1.512968
H	4.644887	-6.408963	-0.050284
H	1.099932	-8.246687	1.489080
H	3.449577	-8.436210	0.719279

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	1.721493
Cl2	C15	1.723394
F3	C23	1.335156
O4	C14	1.343930
O4	C16	1.423986
O5	C14	1.203732
O6	C21	1.360005
O6	C24	1.370606
N7	C18	1.148474
C8	C9	1.500087
C8	C10	1.517575
C8	C12	1.509455
C8	C11	1.509906
C9	H30	1.084065
C9	C13	1.467514
C9	C10	1.518269
C10	C14	1.471957
C10	H31	1.084013
C11	H32	1.091348
C11	H34	1.089323
C11	H33	1.091656
C12	H35	1.091771
C12	H37	1.091667
C12	H36	1.087572
C13	C15	1.327272
C13	H38	1.083503
C16	C17	1.508244
C16	C18	1.465047
C16	H39	1.094764
C17	C20	1.386250
C17	C19	1.391524
C19	C21	1.382267
C19	H40	1.084197
C20	C22	1.387306
C20	H41	1.081987
C21	C23	1.392147
C22	H42	1.082164
C22	C23	1.376668
C24	C26	1.388790
C24	C25	1.388009
C25	H43	1.083013
C25	C27	1.389234
C26	C28	1.385828
C26	H44	1.082883
C27	C29	1.387043
C27	H45	1.082459
C28	C29	1.389070
C28	H46	1.082461
C29	H47	1.081992

Solvation input


CPCM Dielectric	-0.03205379Eh
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	-2149.93962449	Eh
Nuclear Repulsion	2854.87204085	Eh
Electronic Energy	-5004.81166534	Eh
One Electron Energy	-8622.96430016	Eh
Two Electron Energy	3618.15263482	Eh
Potential Energy	-4293.39573446	Eh
Kinetic Energy	2143.45610997	Eh
Virial Ratio	2.00302479
Dispersion correction	-0.023532774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.13698	-4.59729	-0.46031
y	-32.11110	31.58135	-0.52975
z	8.04014	-7.05383	0.98631
μ [Debye]			3.07687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93962449	Eh
Final Single Point Energy	-2149.96315727
CPCM Dielectric	-0.03205379	Eh
Nuclear Repulsion	2854.87204085	Eh
Dispersion correction	-0.023532774	Eh

Report data

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