Cyfluthrin_CONF317_octanol

Title:	Cyfluthrin_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455121
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_CONF317_octanol
Cl	-1.961697	4.238527	0.752428
Cl	-4.318636	5.331802	-0.506745
F	3.525314	-3.943858	-1.596282
O	0.738128	1.447377	-0.382730
O	-0.532408	0.249210	1.014707
O	2.614294	-3.773459	0.904604
N	3.652479	2.957771	-0.019897
C	-2.650001	0.461173	-1.292956
C	-2.924645	1.508761	-0.272003
C	-1.527928	1.389203	-0.842111
C	-3.119655	0.682860	-2.710471
C	-2.675215	-0.987128	-0.872651
C	-3.722172	2.717298	-0.575191
C	-0.437147	0.948685	0.038624
C	-3.384032	3.930095	-0.162427
C	1.904589	1.048216	0.332223
C	2.408236	-0.278537	-0.173339
C	2.878223	2.121051	0.119207
C	2.295457	-1.398873	0.635925
C	2.914179	-0.394755	-1.463879
C	2.671900	-2.643193	0.153348
C	3.308179	-1.631103	-1.944793
C	3.169720	-2.742009	-1.137448
C	1.456296	-4.084281	1.569585
C	1.595293	-4.815935	2.740441
C	0.198728	-3.733911	1.094563
C	0.462332	-5.201895	3.441097
C	-0.924568	-4.119298	1.813465
C	-0.801477	-4.851165	2.986007
H	-3.027917	1.146783	0.748378
H	-1.242277	2.138398	-1.571309
H	-3.052902	1.727086	-3.017844
H	-2.518661	0.096130	-3.407243
H	-4.158509	0.366771	-2.824178
H	-2.446862	-1.133305	0.180545
H	-3.671535	-1.397131	-1.048717
H	-1.969749	-1.577519	-1.460384
H	-4.639857	2.607969	-1.142010
H	1.711571	0.999000	1.408345
H	1.910027	-1.308851	1.644374
H	3.008719	0.474235	-2.103197
H	3.705714	-1.737859	-2.945617
H	2.582726	-5.081661	3.096717
H	0.081147	-3.171997	0.176421
H	0.572857	-5.774202	4.353119
H	-1.904743	-3.846247	1.444012
H	-1.682904	-5.147934	3.538818

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	1.719048
Cl2	C15	1.719541
F3	C23	1.334697
O4	C14	1.344435
O4	C16	1.425173
O5	C14	1.204607
O6	C21	1.358383
O6	C24	1.371047
N7	C18	1.148444
C8	C10	1.524319
C8	C11	1.509658
C8	C9	1.488360
C8	C12	1.508266
C9	C13	1.479369
C9	H30	1.087599
C9	C10	1.513319
C10	C14	1.469542
C10	H31	1.083799
C11	H32	1.090570
C11	H34	1.091815
C11	H33	1.091301
C12	H35	1.087536
C12	H37	1.091638
C12	H36	1.091675
C13	C15	1.324987
C13	H38	1.084151
C16	H39	1.094402
C16	C18	1.464348
C16	C17	1.506495
C17	C20	1.391035
C17	C19	1.386643
C19	H40	1.083342
C19	C21	1.386695
C20	H41	1.082963
C20	C22	1.383861
C21	C23	1.386991
C22	H42	1.082164
C22	C23	1.380250
C24	C26	1.389202
C24	C25	1.387639
C25	H43	1.082851
C25	C27	1.386897
C26	H44	1.082847
C26	C28	1.388214
C27	H45	1.082375
C27	C29	1.388284
C28	C29	1.387673
C28	H46	1.082495
C29	H47	1.081936

Solvation input


CPCM Dielectric	-0.03094740Eh
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	-2149.93673797	Eh
Nuclear Repulsion	2972.29367649	Eh
Electronic Energy	-5122.23041446	Eh
One Electron Energy	-8857.73073057	Eh
Two Electron Energy	3735.50031610	Eh
Potential Energy	-4293.42109980	Eh
Kinetic Energy	2143.48436183	Eh
Virial Ratio	2.00301023
Dispersion correction	-0.025944350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.28349	7.20055	-2.08294
y	-28.14149	27.00881	-1.13268
z	-2.85021	2.09185	-0.75835
μ [Debye]			6.32734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93673797	Eh
Final Single Point Energy	-2149.96268232
CPCM Dielectric	-0.0309474	Eh
Nuclear Repulsion	2972.29367649	Eh
Dispersion correction	-0.025944350	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License