Cyfluthrin_CONF129_octanol

Title:	Cyfluthrin_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455040
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_CONF129_octanol
Cl	-2.341372	6.293617	-0.523483
Cl	-4.697627	5.704456	-2.078398
F	2.664036	-3.066982	3.028835
O	0.173393	0.619665	-1.338662
O	0.633419	2.248966	0.121836
O	0.965526	-3.954632	1.081941
N	1.962765	-0.990736	-3.608200
C	-2.427415	1.947435	0.745820
C	-2.194755	3.170385	-0.090939
C	-1.630644	1.834513	-0.541127
C	-3.776442	1.269740	0.740745
C	-1.740929	1.876237	2.088175
C	-3.263358	3.782879	-0.888895
C	-0.172935	1.630611	-0.523587
C	-3.408664	5.081816	-1.118807
C	1.547627	0.242633	-1.343408
C	1.875395	-0.659360	-0.181071
C	1.758924	-0.443091	-2.619851
C	1.297493	-1.923182	-0.098970
C	2.727541	-0.219021	0.819760
C	1.569008	-2.739189	0.981843
C	3.003036	-1.031535	1.910451
C	2.416042	-2.274647	1.983573
C	1.723951	-5.093686	1.009938
C	1.098817	-6.266419	1.415599
C	3.028623	-5.113835	0.536645
C	1.792711	-7.464359	1.357554
C	3.711844	-6.323048	0.491918
C	3.104731	-7.500143	0.901825
H	-1.457794	3.855794	0.312123
H	-2.147137	1.339527	-1.355501
H	-3.680195	0.245237	1.104294
H	-4.469508	1.792133	1.402942
H	-4.230387	1.219142	-0.248205
H	-2.418207	2.247530	2.859384
H	-1.488157	0.844846	2.341663
H	-0.831902	2.470307	2.143627
H	-3.999869	3.127554	-1.338288
H	2.199158	1.121834	-1.336386
H	0.632852	-2.289443	-0.873592
H	3.183118	0.760335	0.758635
H	3.661808	-0.698100	2.701524
H	0.077176	-6.236855	1.773539
H	3.521243	-4.212110	0.195301
H	1.302739	-8.375488	1.676087
H	4.731332	-6.336098	0.128365
H	3.646033	-8.436271	0.864548

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	1.721042
Cl2	C15	1.723346
F3	C23	1.334866
O4	C14	1.343987
O4	C16	1.425024
O5	C14	1.203803
O6	C21	1.360703
O6	C24	1.370342
N7	C18	1.148172
C8	C12	1.509387
C8	C9	1.499968
C8	C11	1.509692
C8	C10	1.517837
C9	H30	1.084138
C9	C13	1.467581
C9	C10	1.518369
C10	C14	1.472005
C10	H31	1.083965
C11	H34	1.089334
C11	H32	1.091347
C11	H33	1.091668
C12	H35	1.091479
C12	H37	1.087347
C12	H36	1.091750
C13	C15	1.327106
C13	H38	1.083445
C16	C17	1.507332
C16	C18	1.464299
C16	H39	1.094320
C17	C19	1.392105
C17	C20	1.386259
C19	C21	1.381211
C19	H40	1.084405
C20	C22	1.387690
C20	H41	1.081862
C21	C23	1.391664
C22	H42	1.082107
C22	C23	1.376676
C24	C25	1.389480
C24	C26	1.388013
C25	C27	1.385611
C25	H43	1.082934
C26	H44	1.082727
C26	C28	1.389600
C27	C29	1.389376
C27	H45	1.082447
C28	C29	1.386421
C28	H46	1.082449
C29	H47	1.082004

Solvation input


CPCM Dielectric	-0.03158246Eh
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	-2149.93969717	Eh
Nuclear Repulsion	2845.71599043	Eh
Electronic Energy	-4995.65568760	Eh
One Electron Energy	-8604.56798578	Eh
Two Electron Energy	3608.91229819	Eh
Potential Energy	-4293.40210250	Eh
Kinetic Energy	2143.46240533	Eh
Virial Ratio	2.00302188
Dispersion correction	-0.023440890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36595	-5.70416	-0.33820
y	-29.85880	29.55043	-0.30837
z	12.44740	-11.19828	1.24912
μ [Debye]			3.38142

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93969717	Eh
Final Single Point Energy	-2149.96313806
CPCM Dielectric	-0.03158246	Eh
Nuclear Repulsion	2845.71599043	Eh
Dispersion correction	-0.023440890	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License