Cyfluthrin_CONF343_octanol

Title:	Cyfluthrin_CONF343_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455134
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_CONF343_octanol
Cl	-1.727227	4.065900	-2.353855
Cl	-4.492938	4.891075	-2.435454
F	3.931237	-3.357348	1.880186
O	0.230600	0.940474	-0.845076
O	0.577699	2.402718	0.812668
O	2.285675	-3.952742	-0.217659
N	1.956228	0.446522	-3.617155
C	-2.482996	1.974534	1.382337
C	-2.291275	3.190663	0.546771
C	-1.653247	1.888572	0.108085
C	-3.806260	1.251133	1.320693
C	-1.831747	1.912294	2.740806
C	-3.382345	3.773938	-0.264648
C	-0.185627	1.796863	0.104697
C	-3.223407	4.185024	-1.514582
C	1.634208	0.819911	-1.051306
C	2.231003	-0.308945	-0.251890
C	1.799207	0.605581	-2.490858
C	1.939213	-1.632020	-0.572760
C	3.059281	-0.022654	0.823277
C	2.507757	-2.662380	0.151645
C	3.629174	-1.051313	1.559824
C	3.361150	-2.354626	1.207674
C	1.727269	-4.818862	0.688387
C	0.872872	-4.398231	1.697986
C	2.028924	-6.163866	0.525935
C	0.333977	-5.342180	2.562283
C	1.477335	-7.094096	1.393418
C	0.632358	-6.689164	2.418563
H	-1.591887	3.921911	0.945663
H	-2.136485	1.372389	-0.713347
H	-3.682792	0.205155	1.606257
H	-4.520211	1.700263	2.013893
H	-4.251100	1.269539	0.325084
H	-2.533258	2.274588	3.494626
H	-1.571781	0.884745	3.001367
H	-0.932217	2.518462	2.816911
H	-4.358056	3.899806	0.191411
H	2.147057	1.755676	-0.809090
H	1.284771	-1.879623	-1.401103
H	3.278773	1.003741	1.086179
H	4.289595	-0.841518	2.390973
H	0.617765	-3.352521	1.818740
H	2.693901	-6.476596	-0.269411
H	-0.328466	-5.014122	3.352931
H	1.718824	-8.141899	1.269617
H	0.210763	-7.417410	3.098684

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	1.719629
Cl2	C15	1.719948
F3	C23	1.335186
O4	C14	1.344885
O4	C16	1.423791
O5	C14	1.204554
O6	C21	1.360419
O6	C24	1.372188
N7	C18	1.148260
C8	C10	1.523020
C8	C9	1.487917
C8	C12	1.507792
C8	C11	1.509350
C9	C10	1.514915
C9	H30	1.087650
C9	C13	1.479542
C10	H31	1.083842
C10	C14	1.470486
C11	H32	1.091266
C11	H34	1.090623
C11	H33	1.091774
C12	H37	1.087376
C12	H35	1.091613
C12	H36	1.091481
C13	C15	1.325363
C13	H38	1.084364
C16	C18	1.464743
C16	H39	1.094230
C16	C17	1.506501
C17	C19	1.392346
C17	C20	1.387080
C19	H40	1.084322
C19	C21	1.381900
C20	H41	1.082026
C20	C22	1.387595
C21	C23	1.392189
C22	C23	1.376398
C22	H42	1.082118
C24	C26	1.387956
C24	C25	1.387881
C25	H43	1.083130
C25	C27	1.388689
C26	H44	1.082853
C26	C28	1.386400
C27	H45	1.082394
C27	C29	1.387102
C28	H46	1.082375
C28	C29	1.388841
C29	H47	1.081965

Solvation input


CPCM Dielectric	-0.03065726Eh
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	-2149.93668564	Eh
Nuclear Repulsion	2903.05124363	Eh
Electronic Energy	-5052.98792927	Eh
One Electron Energy	-8719.48081449	Eh
Two Electron Energy	3666.49288522	Eh
Potential Energy	-4293.41112844	Eh
Kinetic Energy	2143.47444279	Eh
Virial Ratio	2.00301484
Dispersion correction	-0.024246327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97751	3.71225	-1.26526
y	-19.98123	20.01068	0.02945
z	27.60399	-25.01850	2.58548
μ [Debye]			7.31688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93668564	Eh
Final Single Point Energy	-2149.96093197
CPCM Dielectric	-0.03065726	Eh
Nuclear Repulsion	2903.05124363	Eh
Dispersion correction	-0.024246327	Eh

Report data

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