Cyfluthrin_CONF157_octanol

Title:	Cyfluthrin_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455056
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_CONF157_octanol
Cl	-2.262652	4.169453	0.958094
Cl	-4.582280	5.106925	-0.486624
F	3.885800	-3.632290	-1.757607
O	0.854779	1.537360	-0.221564
O	-0.459982	0.320619	1.120841
O	2.666604	-3.736109	0.614504
N	3.712751	3.094433	0.404973
C	-2.395952	0.449051	-1.352926
C	-2.829445	1.428978	-0.319674
C	-1.389103	1.442188	-0.779506
C	-2.770993	0.688346	-2.795007
C	-2.337428	-1.012687	-0.984160
C	-3.704403	2.577593	-0.643500
C	-0.330980	1.023669	0.151422
C	-3.539203	3.787035	-0.127708
C	2.005354	1.121729	0.510926
C	2.575603	-0.140418	-0.082656
C	2.951835	2.235190	0.435519
C	2.379290	-1.343283	0.579490
C	3.224308	-0.116916	-1.313445
C	2.816814	-2.529185	0.008847
C	3.683306	-1.294652	-1.877547
C	3.464803	-2.486755	-1.217037
C	1.433123	-4.070615	1.115711
C	0.253289	-3.718829	0.471639
C	1.411414	-4.817037	2.284376
C	-0.958507	-4.114971	1.019470
C	0.191921	-5.213815	2.814222
C	-0.996997	-4.858838	2.191105
H	-2.981717	1.016532	0.675096
H	-1.105056	2.239046	-1.457128
H	-2.766662	1.745497	-3.062527
H	-2.070986	0.178932	-3.459432
H	-3.768087	0.294971	-3.002517
H	-1.551323	-1.526102	-1.541254
H	-2.169120	-1.181387	0.076745
H	-3.285484	-1.488239	-1.242850
H	-4.542488	2.422383	-1.313583
H	1.768568	0.973460	1.568636
H	1.880875	-1.364519	1.541143
H	3.384191	0.815653	-1.840472
H	4.195601	-1.292000	-2.831099
H	0.267159	-3.146255	-0.447650
H	2.340833	-5.084585	2.771833
H	-1.878513	-3.840291	0.518656
H	0.175067	-5.795914	3.726633
H	-1.945919	-5.162222	2.613361

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	1.718951
Cl2	C15	1.720157
F3	C23	1.334805
O4	C14	1.344999
O4	C16	1.425873
O5	C14	1.204448
O6	C24	1.372799
O6	C21	1.358694
N7	C18	1.148140
C8	C10	1.526066
C8	C11	1.509144
C8	C9	1.488551
C8	C12	1.508672
C9	C13	1.479774
C9	H30	1.087596
C9	C10	1.512020
C10	C14	1.470173
C10	H31	1.083899
C11	H32	1.090483
C11	H34	1.091788
C11	H33	1.091317
C12	H36	1.087339
C12	H35	1.091746
C12	H37	1.091733
C13	C15	1.325173
C13	H38	1.084199
C16	C17	1.506831
C16	H39	1.093984
C16	C18	1.463321
C17	C19	1.387033
C17	C20	1.391478
C19	H40	1.083349
C19	C21	1.386876
C20	H41	1.083054
C20	C22	1.384179
C21	C23	1.387257
C22	H42	1.082458
C22	C23	1.380263
C24	C26	1.386865
C24	C25	1.389457
C25	H43	1.083109
C25	C27	1.387623
C26	H44	1.083059
C26	C28	1.387564
C27	C29	1.388362
C27	H45	1.082901
C28	H46	1.082413
C28	C29	1.388456
C29	H47	1.082033

Solvation input


CPCM Dielectric	-0.03104626Eh
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	-2149.93667088	Eh
Nuclear Repulsion	2980.85860258	Eh
Electronic Energy	-5130.79527346	Eh
One Electron Energy	-8874.77091997	Eh
Two Electron Energy	3743.97564652	Eh
Potential Energy	-4293.40887985	Eh
Kinetic Energy	2143.47220898	Eh
Virial Ratio	2.00301588
Dispersion correction	-0.026452243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90804	4.98495	-1.92310
y	-28.07352	26.83827	-1.23526
z	-5.50259	4.50273	-0.99987
μ [Debye]			6.34122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93667088	Eh
Final Single Point Energy	-2149.96312312
CPCM Dielectric	-0.03104626	Eh
Nuclear Repulsion	2980.85860258	Eh
Dispersion correction	-0.026452243	Eh

Report data

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