Cyfluthrin_CONF326_octanol

Title:	Cyfluthrin_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455127
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_CONF326_octanol
Cl	-2.366465	3.715095	-2.322102
Cl	-5.134463	4.215326	-1.660415
F	4.699785	-1.963966	2.494816
O	0.263867	0.637214	-1.003754
O	0.878025	2.500691	0.066752
O	2.743398	-3.342020	1.454086
N	1.420648	-0.972766	-3.638136
C	-1.786774	1.970382	1.657126
C	-1.985314	3.044603	0.646604
C	-1.383961	1.727064	0.206817
C	-2.984428	1.179560	2.123517
C	-0.739657	2.161923	2.725318
C	-3.328519	3.426946	0.159389
C	0.022781	1.702814	-0.220873
C	-3.577912	3.743333	-1.102886
C	1.601092	0.471024	-1.467943
C	2.469749	-0.195618	-0.431868
C	1.484065	-0.342057	-2.680816
C	2.164213	-1.488417	-0.010115
C	3.532722	0.494857	0.124564
C	2.921597	-2.086988	0.981006
C	4.301676	-0.103712	1.114744
C	3.983454	-1.372916	1.534068
C	1.591260	-4.029939	1.153989
C	0.362299	-3.595071	1.629299
C	1.705087	-5.195043	0.414412
C	-0.770099	-4.345269	1.349306
C	0.564919	-5.942472	0.150870
C	-0.673194	-5.518499	0.611714
H	-1.274272	3.866039	0.694940
H	-2.034807	1.053521	-0.338897
H	-2.672832	0.205592	2.504799
H	-3.496600	1.702162	2.934131
H	-3.710686	1.003661	1.328938
H	-0.300581	1.206302	3.018132
H	0.066657	2.826077	2.422418
H	-1.202275	2.597263	3.613229
H	-4.147192	3.479126	0.868189
H	2.037894	1.429948	-1.763173
H	1.337296	-2.026174	-0.458947
H	3.767716	1.498850	-0.202744
H	5.135316	0.419620	1.564546
H	0.288915	-2.685133	2.212435
H	2.674550	-5.516502	0.054876
H	-1.732047	-4.011858	1.716308
H	0.648615	-6.856683	-0.422332
H	-1.559878	-6.101943	0.401459

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	1.718979
Cl2	C15	1.719438
F3	C23	1.336229
O4	C16	1.425223
O4	C14	1.344072
O5	C14	1.204483
O6	C21	1.353021
O6	C24	1.375032
N7	C18	1.148163
C8	C10	1.524749
C8	C12	1.508037
C8	C9	1.488128
C8	C11	1.509071
C9	C10	1.513587
C9	H30	1.087508
C9	C13	1.479109
C10	C14	1.470520
C10	H31	1.084004
C11	H32	1.091367
C11	H33	1.092029
C11	H34	1.090755
C12	H37	1.091752
C12	H36	1.087654
C12	H35	1.091668
C13	C15	1.325004
C13	H38	1.084134
C16	H39	1.094300
C16	C17	1.507457
C16	C18	1.464874
C17	C19	1.393756
C17	C20	1.384299
C19	C21	1.383560
C19	H40	1.083709
C20	H41	1.081829
C20	C22	1.389256
C21	C23	1.394029
C22	C23	1.374037
C22	H42	1.082199
C24	C25	1.387579
C24	C26	1.384701
C25	H43	1.083245
C25	C27	1.386910
C26	H44	1.082802
C26	C28	1.388556
C27	H45	1.082219
C27	C29	1.389209
C28	H46	1.082288
C28	C29	1.387463
C29	H47	1.082046

Solvation input


CPCM Dielectric	-0.03112836Eh
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	-2149.93742309	Eh
Nuclear Repulsion	2954.75680537	Eh
Electronic Energy	-5104.69422846	Eh
One Electron Energy	-8822.85662253	Eh
Two Electron Energy	3718.16239407	Eh
Potential Energy	-4293.41992423	Eh
Kinetic Energy	2143.48250114	Eh
Virial Ratio	2.00301142
Dispersion correction	-0.024827098	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41274	-0.73412	-1.14685
y	-15.89101	16.18540	0.29439
z	21.55702	-19.73224	1.82478
μ [Debye]			5.52906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93742309	Eh
Final Single Point Energy	-2149.96225019
CPCM Dielectric	-0.03112836	Eh
Nuclear Repulsion	2954.75680537	Eh
Dispersion correction	-0.024827098	Eh

Report data

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