Cyfluthrin_CONF336_octanol

Title:	Cyfluthrin_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455131
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_CONF336_octanol
Cl	-2.337082	3.512538	-2.908498
Cl	-5.079848	4.352624	-2.561707
F	3.364893	-2.988344	2.824807
O	0.046070	0.992694	-0.623382
O	0.810595	3.041647	-0.128724
O	1.003135	-3.574225	1.573791
N	1.079534	-0.589391	-3.345509
C	-1.909320	3.254772	1.435238
C	-2.034145	3.928459	0.114736
C	-1.505526	2.510507	0.167468
C	-3.152869	2.726192	2.108095
C	-0.867106	3.746453	2.408004
C	-3.346159	4.182127	-0.520526
C	-0.101942	2.259537	-0.190514
C	-3.560610	4.035708	-1.820016
C	1.341425	0.551668	-1.008517
C	1.898209	-0.409490	0.009213
C	1.181214	-0.089141	-2.316823
C	1.216201	-1.588495	0.297434
C	3.080534	-0.111884	0.668009
C	1.711723	-2.460126	1.247353
C	3.588284	-0.985114	1.620731
C	2.897193	-2.140823	1.904721
C	1.560450	-4.813613	1.393580
C	0.981980	-5.851913	2.112214
C	2.616329	-5.052970	0.525052
C	1.475879	-7.138671	1.966936
C	3.104542	-6.347467	0.397771
C	2.543173	-7.393636	1.114851
H	-1.279607	4.682446	-0.096858
H	-2.193497	1.730664	-0.137905
H	-2.898323	1.920636	2.798731
H	-3.640253	3.514254	2.685459
H	-3.882019	2.332633	1.399040
H	-0.479498	2.925636	3.014100
H	-0.025824	4.238907	1.925973
H	-1.320406	4.470278	3.087749
H	-4.168593	4.527751	0.095691
H	2.026666	1.393704	-1.139494
H	0.293130	-1.841859	-0.211781
H	3.614714	0.802908	0.445708
H	4.507947	-0.762337	2.145686
H	0.154827	-5.649160	2.781240
H	3.059151	-4.254524	-0.057598
H	1.025862	-7.945200	2.531560
H	3.931827	-6.532910	-0.275231
H	2.931479	-8.398237	1.010170

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	1.719163
Cl2	C15	1.720066
F3	C23	1.335512
O4	C14	1.346913
O4	C16	1.421541
O5	C14	1.203428
O6	C21	1.360101
O6	C24	1.370824
N7	C18	1.148383
C8	C9	1.487670
C8	C12	1.508056
C8	C10	1.524540
C8	C11	1.509486
C9	C13	1.479624
C9	H30	1.087472
C9	C10	1.514202
C10	C14	1.470097
C10	H31	1.083841
C11	H32	1.091188
C11	H34	1.090554
C11	H33	1.091757
C12	H37	1.091539
C12	H36	1.087483
C12	H35	1.091482
C13	H38	1.084240
C13	C15	1.325180
C16	H39	1.093497
C16	C17	1.506522
C16	C18	1.465595
C17	C19	1.392214
C17	C20	1.385812
C19	C21	1.381169
C19	H40	1.084229
C20	C22	1.388532
C20	H41	1.082410
C21	C23	1.392633
C22	H42	1.082122
C22	C23	1.376198
C24	C25	1.388931
C24	C26	1.387989
C25	C27	1.385925
C25	H43	1.082999
C26	H44	1.083092
C26	C28	1.389343
C27	C29	1.389306
C27	H45	1.082499
C28	C29	1.387014
C28	H46	1.082461
C29	H47	1.082110

Solvation input


CPCM Dielectric	-0.03102855Eh
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	-2149.93710947	Eh
Nuclear Repulsion	2874.08035356	Eh
Electronic Energy	-5024.01746304	Eh
One Electron Energy	-8661.66359256	Eh
Two Electron Energy	3637.64612952	Eh
Potential Energy	-4293.40529244	Eh
Kinetic Energy	2143.46818297	Eh
Virial Ratio	2.00301797
Dispersion correction	-0.023835262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41690	-8.40620	0.01071
y	-10.81697	11.43156	0.61459
z	24.99346	-22.79025	2.20320
μ [Debye]			5.81397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93710947	Eh
Final Single Point Energy	-2149.96094474
CPCM Dielectric	-0.03102855	Eh
Nuclear Repulsion	2874.08035356	Eh
Dispersion correction	-0.023835262	Eh

Report data

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