Cyfluthrin_beta_CONF96_water

Title:	Cyfluthrin_beta_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455685
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_beta_CONF96_water
Cl	-0.390340	0.159180	-2.219184
Cl	-2.195171	0.829619	-4.374422
F	2.520778	-2.916701	-1.870749
O	1.146625	2.502837	0.671217
O	-0.272837	1.136853	1.726183
O	1.630991	-3.101345	0.622875
N	2.319561	1.553313	3.760088
C	-2.499407	2.956131	0.413400
C	-2.250737	1.746478	-0.411686
C	-1.072924	2.609898	0.013232
C	-2.966171	2.780540	1.836622
C	-3.053474	4.191506	-0.252702
C	-2.577619	1.659443	-1.850235
C	-0.080961	1.999292	0.904498
C	-1.829797	0.970975	-2.700979
C	2.274029	1.780101	1.156239
C	2.426959	0.475438	0.413541
C	2.253371	1.635313	2.614495
C	2.006397	-0.734874	0.947778
C	2.913832	0.530579	-0.887352
C	2.030207	-1.881568	0.170248
C	2.965039	-0.617301	-1.661472
C	2.506727	-1.804471	-1.131033
C	0.549802	-3.168930	1.474824
C	0.649355	-4.030677	2.554983
C	-0.609853	-2.440767	1.242027
C	-0.431443	-4.166585	3.415333
C	-1.675648	-2.575840	2.119237
C	-1.592438	-3.435811	3.206747
H	-2.317482	0.800710	0.120875
H	-0.651721	3.246085	-0.756141
H	-2.669227	1.828703	2.270702
H	-2.584376	3.580350	2.472588
H	-4.055903	2.827567	1.867335
H	-4.140947	4.131003	-0.321367
H	-2.806974	5.079773	0.330345
H	-2.661670	4.338756	-1.259421
H	-3.464922	2.154562	-2.226985
H	3.123921	2.427405	0.929479
H	1.647862	-0.797034	1.967143
H	3.249783	1.470067	-1.306310
H	3.339871	-0.588182	-2.675930
H	1.561500	-4.589719	2.720003
H	-0.689999	-1.776755	0.390078
H	-0.356176	-4.840231	4.258666
H	-2.578968	-2.006515	1.943925
H	-2.428432	-3.537017	3.885560

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	1.721387
Cl2	C15	1.718689
F3	C23	1.335827
O4	C14	1.347199
O4	C16	1.424301
O5	C14	1.206559
O6	C21	1.360919
O6	C24	1.378171
N7	C18	1.150430
C8	C10	1.521468
C8	C11	1.508066
C8	C12	1.508918
C8	C9	1.485215
C9	C13	1.477786
C9	H30	1.087453
C9	C10	1.520951
C10	H31	1.083550
C10	C14	1.466692
C11	H32	1.087472
C11	H34	1.091179
C11	H33	1.090833
C12	H37	1.090264
C12	H35	1.091317
C12	H36	1.090745
C13	C15	1.325515
C13	H38	1.083693
C16	H39	1.092126
C16	C18	1.465572
C16	C17	1.509017
C17	C20	1.390111
C17	C19	1.388213
C19	H40	1.082366
C19	C21	1.385650
C20	H41	1.082140
C20	C22	1.385465
C21	C23	1.387929
C22	H42	1.081884
C22	C23	1.378691
C24	C25	1.385374
C24	C26	1.388962
C25	C27	1.388091
C25	H43	1.082482
C26	H44	1.083122
C26	C28	1.386961
C27	H45	1.081977
C27	C29	1.387605
C28	C29	1.388939
C28	H46	1.082059
C29	H47	1.081626

Solvation input


CPCM Dielectric	-0.03973888Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92069252	Eh
Nuclear Repulsion	3159.85402876	Eh
Electronic Energy	-5309.77472128	Eh
One Electron Energy	-9234.01881365	Eh
Two Electron Energy	3924.24409237	Eh
Potential Energy	-4293.39520412	Eh
Kinetic Energy	2143.47451159	Eh
Virial Ratio	2.00300735
Dispersion correction	-0.029501994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.44443	15.39846	-1.04596
y	14.11929	-12.03125	2.08804
z	24.06090	-25.60780	-1.54690
μ [Debye]			7.12014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92069252	Eh
Final Single Point Energy	-2149.95019452
CPCM Dielectric	-0.03973888	Eh
Nuclear Repulsion	3159.85402876	Eh
Dispersion correction	-0.029501994	Eh

Report data

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