Cyfluthrin_CONF25_octanol

Title:	Cyfluthrin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455095
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_CONF25_octanol
Cl	-4.896476	2.177380	1.362946
Cl	-5.296732	4.492524	-0.309044
F	4.136507	-3.442599	-1.655839
O	1.265436	1.832425	-0.126123
O	-0.078988	0.395793	0.936345
O	2.946568	-3.513821	0.743464
N	4.159547	3.252892	0.603759
C	-1.845981	0.817048	-1.620227
C	-2.402263	1.626644	-0.485687
C	-0.933512	1.751012	-0.846012
C	-2.134790	1.217039	-3.046930
C	-1.760480	-0.678643	-1.434040
C	-3.273095	2.787576	-0.705752
C	0.080433	1.237375	0.090165
C	-4.337903	3.100701	0.022210
C	2.373406	1.348175	0.630686
C	2.915781	0.074637	0.034233
C	3.363710	2.424937	0.602612
C	2.714298	-1.123166	0.702291
C	3.543495	0.084662	-1.207420
C	3.121898	-2.315208	0.125771
C	3.974587	-1.100815	-1.777685
C	3.747885	-2.288332	-1.110689
C	1.674472	-3.904187	1.073934
C	0.548919	-3.467663	0.386018
C	1.559775	-4.800228	2.127798
C	-0.699835	-3.937716	0.769848
C	0.305810	-5.264630	2.493667
C	-0.830277	-4.834020	1.820870
H	-2.598151	1.056900	0.415596
H	-0.641576	2.648279	-1.380105
H	-1.412042	0.751833	-3.719517
H	-3.128977	0.878915	-3.345169
H	-2.083362	2.292745	-3.211192
H	-0.901222	-1.089808	-1.967858
H	-1.692061	-0.978934	-0.390968
H	-2.656995	-1.144519	-1.847475
H	-3.029996	3.454762	-1.524415
H	2.096993	1.192528	1.678079
H	2.229997	-1.138618	1.670992
H	3.707827	1.014094	-1.738761
H	4.470247	-1.106701	-2.739679
H	0.628610	-2.776337	-0.443470
H	2.446861	-5.130278	2.653999
H	-1.576620	-3.598644	0.232641
H	0.219449	-5.963199	3.315919
H	-1.807800	-5.193978	2.113092

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	1.721075
Cl2	C15	1.722281
F3	C23	1.334372
O4	C14	1.343539
O4	C16	1.426484
O5	C14	1.204033
O6	C24	1.371067
O6	C21	1.359764
N7	C18	1.148419
C8	C12	1.509658
C8	C10	1.517991
C8	C11	1.509598
C8	C9	1.500692
C9	C13	1.467835
C9	H30	1.084109
C9	C10	1.517409
C10	C14	1.472527
C10	H31	1.084237
C11	H33	1.091642
C11	H34	1.089390
C11	H32	1.091400
C12	H36	1.087591
C12	H35	1.091944
C12	H37	1.091654
C13	C15	1.327325
C13	H38	1.083717
C16	C17	1.507258
C16	H39	1.094378
C16	C18	1.463184
C17	C19	1.386228
C17	C20	1.391340
C19	H40	1.083129
C19	C21	1.385452
C20	H41	1.083131
C20	C22	1.384340
C21	C23	1.386151
C22	H42	1.082195
C22	C23	1.380751
C24	C26	1.388047
C24	C25	1.389479
C25	H43	1.082743
C25	C27	1.388403
C26	H44	1.082932
C26	C28	1.386347
C27	C29	1.387452
C27	H45	1.082734
C28	H46	1.082384
C28	C29	1.388803
C29	H47	1.081903

Solvation input


CPCM Dielectric	-0.03232243Eh
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	-2149.93872807	Eh
Nuclear Repulsion	2946.22722141	Eh
Electronic Energy	-5096.16594949	Eh
One Electron Energy	-8805.22639303	Eh
Two Electron Energy	3709.06044354	Eh
Potential Energy	-4293.40926291	Eh
Kinetic Energy	2143.47053484	Eh
Virial Ratio	2.00301763
Dispersion correction	-0.025636124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28164	-6.27401	-0.99237
y	-18.87957	18.32730	-0.55227
z	-9.83796	8.53592	-1.30205
μ [Debye]			4.39160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93872807	Eh
Final Single Point Energy	-2149.9643642
CPCM Dielectric	-0.03232243	Eh
Nuclear Repulsion	2946.22722141	Eh
Dispersion correction	-0.025636124	Eh

Report data

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