Cyfluthrin_CONF107_octanol

Title:	Cyfluthrin_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455024
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_CONF107_octanol
Cl	-5.180805	2.792039	1.002421
Cl	-5.279521	5.324511	-0.377047
F	3.459404	-3.664043	-1.263879
O	1.116966	2.092075	-0.163108
O	-0.436220	0.817126	0.812679
O	3.145183	-3.245438	1.438949
N	4.247690	2.944052	0.408056
C	-1.959666	1.601270	-1.855526
C	-2.549275	2.308908	-0.668647
C	-1.054879	2.369804	-0.909871
C	-2.120449	2.185391	-3.237982
C	-1.964140	0.092622	-1.849460
C	-3.328543	3.544991	-0.810542
C	-0.145449	1.665556	0.010594
C	-4.441453	3.836360	-0.149192
C	2.119310	1.441083	0.603837
C	2.435223	0.055957	0.089692
C	3.300881	2.299271	0.488068
C	2.572073	-0.993328	0.986638
C	2.611219	-0.160457	-1.271032
C	2.918722	-2.256500	0.534570
C	2.939510	-1.424370	-1.733039
C	3.105437	-2.451789	-0.828486
C	2.467615	-4.434860	1.352555
C	3.089501	-5.534247	1.928985
C	1.213259	-4.551683	0.770018
C	2.451316	-6.764807	1.912593
C	0.590961	-5.793623	0.755535
C	1.202471	-6.903197	1.320552
H	-2.850806	1.653523	0.140536
H	-0.660886	3.298106	-1.308259
H	-3.099481	1.929279	-3.646622
H	-2.020792	3.269605	-3.262970
H	-1.364571	1.774390	-3.908921
H	-1.980674	-0.336973	-0.850714
H	-2.849679	-0.269948	-2.372475
H	-1.090896	-0.300213	-2.372857
H	-2.968376	4.293177	-1.506693
H	1.845296	1.400848	1.663207
H	2.426780	-0.836071	2.048757
H	2.504619	0.649243	-1.981259
H	3.088634	-1.609821	-2.788632
H	4.066164	-5.423989	2.384171
H	0.712633	-3.694331	0.336824
H	2.940075	-7.621075	2.359405
H	-0.385774	-5.887032	0.298650
H	0.709702	-7.866715	1.302325

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	1.721470
Cl2	C15	1.723041
F3	C23	1.335822
O4	C16	1.420102
O4	C14	1.343794
O5	C14	1.203213
O6	C24	1.371600
O6	C21	1.359112
N7	C18	1.148299
C8	C12	1.508667
C8	C10	1.517744
C8	C11	1.509382
C8	C9	1.502356
C9	C10	1.514964
C9	C13	1.468092
C9	H30	1.084079
C10	H31	1.084292
C10	C14	1.473188
C11	H34	1.091069
C11	H33	1.089071
C11	H32	1.091368
C12	H37	1.091246
C12	H36	1.090496
C12	H35	1.087345
C13	C15	1.326970
C13	H38	1.083572
C16	H39	1.094974
C16	C18	1.464923
C16	C17	1.510867
C17	C20	1.389021
C17	C19	1.387169
C19	H40	1.083484
C19	C21	1.385689
C20	H41	1.082312
C20	C22	1.385172
C21	C23	1.389576
C22	H42	1.082084
C22	C23	1.378890
C24	C25	1.388404
C24	C26	1.387950
C25	H43	1.083154
C25	C27	1.386300
C26	H44	1.083206
C26	C28	1.389201
C27	H45	1.082461
C27	C29	1.388985
C28	H46	1.082349
C28	C29	1.387207
C29	H47	1.082368

Solvation input


CPCM Dielectric	-0.03329120Eh
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	-2149.93923828	Eh
Nuclear Repulsion	2863.64666226	Eh
Electronic Energy	-5013.58590055	Eh
One Electron Energy	-8640.28780942	Eh
Two Electron Energy	3626.70190887	Eh
Potential Energy	-4293.39947434	Eh
Kinetic Energy	2143.46023606	Eh
Virial Ratio	2.00302268
Dispersion correction	-0.023812683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.99069	-10.95281	-0.96212
y	-22.09283	21.48781	-0.60502
z	-12.05246	10.57999	-1.47247
μ [Debye]			4.72794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93923828	Eh
Final Single Point Energy	-2149.96305097
CPCM Dielectric	-0.0332912	Eh
Nuclear Repulsion	2863.64666226	Eh
Dispersion correction	-0.023812683	Eh

Report data

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