Cyfluthrin_CONF268_octanol

Title:	Cyfluthrin_CONF268_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455101
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_CONF268_octanol
Cl	-1.598101	4.977602	-1.671218
Cl	-4.393912	5.705515	-1.631991
F	2.780844	-2.946762	2.852406
O	0.276579	1.001249	-1.282692
O	0.575571	2.222510	0.563820
O	0.679149	-3.436973	1.183780
N	2.191493	-0.327376	-3.622008
C	-2.514802	1.509712	0.842296
C	-2.303251	2.951237	0.528519
C	-1.626618	1.912976	-0.330687
C	-3.820139	0.857862	0.459307
C	-1.908021	0.943963	2.101735
C	-3.372292	3.794400	-0.050655
C	-0.165797	1.762499	-0.265873
C	-3.152562	4.703337	-0.989659
C	1.658964	0.671496	-1.266600
C	1.988764	-0.323490	-0.180238
C	1.935716	0.113534	-2.592538
C	1.213426	-1.469248	-0.032584
C	3.046728	-0.081886	0.681435
C	1.484696	-2.357409	0.991068
C	3.333262	-0.975077	1.703720
C	2.542765	-2.092067	1.854836
C	1.200328	-4.698291	1.056874
C	2.332971	-4.975486	0.303665
C	0.507040	-5.716375	1.698534
C	2.775856	-6.288973	0.209572
C	0.958550	-7.022381	1.588552
C	2.097277	-7.316168	0.848716
H	-1.636677	3.479276	1.206482
H	-2.057514	1.725434	-1.307852
H	-3.688507	-0.219770	0.347171
H	-4.571447	1.018788	1.235273
H	-4.223073	1.238385	-0.479992
H	-1.636272	-0.105001	1.968409
H	-1.022533	1.483305	2.432149
H	-2.638129	0.993339	2.911892
H	-4.382245	3.690570	0.329786
H	2.279383	1.566916	-1.155306
H	0.385978	-1.679616	-0.700308
H	3.648411	0.810665	0.569426
H	4.148415	-0.793243	2.391910
H	2.869415	-4.190779	-0.215661
H	-0.376977	-5.484646	2.279805
H	3.660663	-6.504711	-0.375644
H	0.418124	-7.813653	2.092322
H	2.449966	-8.336213	0.770182

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	1.719329
Cl2	C15	1.719855
F3	C23	1.335040
O4	C14	1.345035
O4	C16	1.421262
O5	C14	1.204005
O6	C24	1.370641
O6	C21	1.360699
N7	C18	1.148752
C8	C9	1.490370
C8	C10	1.525576
C8	C11	1.508474
C8	C12	1.508125
C9	H30	1.087557
C9	C13	1.479600
C9	C10	1.507996
C10	C14	1.469980
C10	H31	1.084295
C11	H33	1.092009
C11	H32	1.091418
C11	H34	1.090613
C12	H36	1.088188
C12	H35	1.091764
C12	H37	1.091719
C13	H38	1.084215
C13	C15	1.325208
C16	C17	1.509618
C16	C18	1.464932
C16	H39	1.095027
C17	C19	1.391299
C17	C20	1.385691
C19	C21	1.382129
C19	H40	1.083873
C20	C22	1.387429
C20	H41	1.082227
C21	C23	1.391406
C22	C23	1.376731
C22	H42	1.082194
C24	C26	1.388838
C24	C25	1.388179
C25	C27	1.389334
C25	H43	1.083161
C26	C28	1.386221
C26	H44	1.083079
C27	C29	1.387121
C27	H45	1.082545
C28	C29	1.389377
C28	H46	1.082569
C29	H47	1.082150

Solvation input


CPCM Dielectric	-0.03167754Eh
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	-2149.93721801	Eh
Nuclear Repulsion	2920.93987621	Eh
Electronic Energy	-5070.87709422	Eh
One Electron Energy	-8755.35822591	Eh
Two Electron Energy	3684.48113169	Eh
Potential Energy	-4293.40781013	Eh
Kinetic Energy	2143.47059211	Eh
Virial Ratio	2.00301690
Dispersion correction	-0.025115605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10434	-0.57731	-0.68165
y	-29.73904	29.54269	-0.19634
z	14.63453	-13.18851	1.44602
μ [Debye]			4.09393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93721801	Eh
Final Single Point Energy	-2149.96233362
CPCM Dielectric	-0.03167754	Eh
Nuclear Repulsion	2920.93987621	Eh
Dispersion correction	-0.025115605	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License