Cyhalothrin_CONF174_octanol

Title:	Cyhalothrin_CONF174_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455891
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF174_octanol
Cl	3.272302	-4.670537	1.201420
F	4.105992	-5.029567	-2.571921
F	3.017311	-6.383574	-1.302575
F	5.054066	-5.885443	-0.839528
O	-0.681658	-0.505919	-1.075600
O	0.151047	-0.517248	0.996853
O	-3.224899	3.664383	2.194984
N	-3.693775	-0.806910	-2.375978
C	2.914977	-0.498966	-0.471546
C	2.561785	-1.929394	-0.179313
C	1.558869	-1.025495	-0.881901
C	3.066158	0.427471	0.710442
C	3.858334	-0.165338	-1.602638
C	3.105821	-3.047724	-0.949431
C	0.312494	-0.662054	-0.185711
C	3.425037	-4.242387	-0.465654
C	-1.944323	-0.097229	-0.570116
C	3.905946	-5.383506	-1.302957
C	-2.008349	1.395149	-0.343907
C	-2.912665	-0.498892	-1.592686
C	-2.589113	1.880034	0.816772
C	-1.515463	2.268695	-1.306744
C	-2.676372	3.251578	1.018093
C	-1.596987	3.633120	-1.084502
C	-2.173330	4.135745	0.073096
C	-3.928969	4.841586	2.233781
C	-4.969816	5.088216	1.346901
C	-3.605520	5.755792	3.223723
C	-5.687524	6.269751	1.458736
C	-4.339128	6.929895	3.330741
C	-5.376549	7.194018	2.447969
H	2.339303	-2.133423	0.861608
H	1.439392	-1.197358	-1.945326
H	2.496030	0.115650	1.581753
H	4.116693	0.464664	1.004798
H	2.760616	1.442597	0.449919
H	3.735633	0.879601	-1.891995
H	4.895168	-0.303991	-1.290401
H	3.692722	-0.768255	-2.494477
H	3.237058	-2.896751	-2.014223
H	-2.198287	-0.633201	0.350294
H	-2.975790	1.200413	1.566778
H	-1.070661	1.895961	-2.220467
H	-1.206037	4.321605	-1.821710
H	-2.220188	5.205515	0.230373
H	-5.223980	4.366575	0.580261
H	-2.791278	5.547845	3.906431
H	-6.499614	6.464110	0.769951
H	-4.089402	7.643767	4.104880
H	-5.943023	8.112208	2.531423

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	C16	1.727940
F2	C18	1.332502
F3	C18	1.337837
F4	C18	1.335997
O5	C15	1.343361
O5	C17	1.420164
O6	C15	1.202286
O7	C23	1.362484
O7	C26	1.372234
N8	C20	1.148283
C9	C13	1.510165
C9	C12	1.509383
C9	C11	1.511507
C9	C10	1.502088
C10	C11	1.522007
C10	H32	1.083809
C10	C14	1.462778
C11	H33	1.083829
C11	C15	1.473167
C12	H36	1.091654
C12	H35	1.091628
C12	H34	1.086950
C13	H39	1.089180
C13	H37	1.091183
C13	H38	1.091669
C14	H40	1.083420
C14	C16	1.327840
C16	C18	1.494825
C17	C20	1.464469
C17	C19	1.510782
C17	H41	1.094951
C19	C22	1.390350
C19	C21	1.385488
C21	C23	1.388984
C21	H42	1.083473
C22	H43	1.082437
C22	C24	1.384808
C23	C25	1.388460
C24	H44	1.081818
C24	C25	1.387385
C25	H45	1.082284
C26	C27	1.389512
C26	C28	1.385777
C27	C29	1.386952
C27	H46	1.083098
C28	H47	1.082738
C28	C30	1.388579
C29	C31	1.389085
C29	H48	1.082446
C30	C31	1.387548
C30	H49	1.082251
C31	H50	1.082095

Solvation input


CPCM Dielectric	-0.03355959Eh
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	-1928.18940691	Eh
Nuclear Repulsion	2995.71884156	Eh
Electronic Energy	-4923.90824848	Eh
One Electron Energy	-8598.21304820	Eh
Two Electron Energy	3674.30479973	Eh
Potential Energy	-3849.82364057	Eh
Kinetic Energy	1921.63423366	Eh
Virial Ratio	2.00341125
Dispersion correction	-0.023727934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.37739	21.31127	0.93388
y	59.49840	-56.73922	2.75918
z	5.95514	-6.09174	-0.13660
μ [Debye]			7.41224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18940691	Eh
Final Single Point Energy	-1928.21313485
CPCM Dielectric	-0.03355959	Eh
Nuclear Repulsion	2995.71884156	Eh
Dispersion correction	-0.023727934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License