Cyfluthrin_CONF63_octanol

Title:	Cyfluthrin_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455169
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_CONF63_octanol
Cl	-1.824734	0.158141	-1.594550
Cl	-4.464529	-0.688625	-0.783088
F	4.562833	-3.187366	1.032914
O	1.005801	1.748985	0.309173
O	0.458448	3.680415	-0.662890
O	2.089455	-3.159532	0.117637
N	2.097476	1.837444	-2.937108
C	-2.120871	3.567380	1.135413
C	-2.405265	2.755195	-0.079039
C	-1.130500	2.500394	0.709799
C	-2.870197	3.255287	2.408651
C	-1.810542	5.034146	0.969281
C	-3.436146	1.694562	-0.106189
C	0.157362	2.756729	0.048727
C	-3.264996	0.541596	-0.737042
C	2.271612	1.730117	-0.327407
C	2.917798	0.415509	0.034049
C	2.137265	1.819220	-1.789140
C	2.179795	-0.753917	-0.120830
C	4.216061	0.369773	0.511669
C	2.729887	-1.971495	0.233624
C	4.785824	-0.854705	0.840515
C	4.038988	-2.002296	0.706871
C	0.719361	-3.207183	0.215655
C	0.038057	-3.929233	-0.750633
C	0.043280	-2.605638	1.269793
C	-1.341542	-4.054594	-0.657905
C	-1.336624	-2.725827	1.340218
C	-2.033676	-3.449055	0.380831
H	-2.250897	3.265205	-1.027012
H	-1.139010	1.603004	1.317751
H	-3.048135	2.187714	2.543261
H	-2.307879	3.605593	3.275803
H	-3.838653	3.759039	2.417280
H	-1.382927	5.276530	-0.000546
H	-2.731419	5.611133	1.073086
H	-1.119183	5.378045	1.740554
H	-4.380479	1.865207	0.398315
H	2.893404	2.568671	0.001754
H	1.169528	-0.717634	-0.509268
H	4.790730	1.278462	0.634119
H	5.799637	-0.912264	1.214645
H	0.582909	-4.393383	-1.563073
H	0.579992	-2.050825	2.029532
H	-1.874748	-4.623308	-1.408584
H	-1.867676	-2.255218	2.157567
H	-3.109231	-3.543095	0.446085

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	1.719509
Cl2	C15	1.718849
F3	C23	1.336080
O4	C14	1.342844
O4	C16	1.416992
O5	C14	1.204262
O6	C24	1.374422
O6	C21	1.354636
N7	C18	1.148802
C8	C11	1.509976
C8	C12	1.508412
C8	C9	1.488428
C8	C10	1.516721
C9	H30	1.087471
C9	C10	1.520597
C9	C13	1.479323
C10	H31	1.083968
C10	C14	1.470140
C11	H33	1.091269
C11	H34	1.091672
C11	H32	1.090639
C12	H37	1.091378
C12	H36	1.091652
C12	H35	1.087276
C13	H38	1.084163
C13	C15	1.325367
C16	H39	1.094598
C16	C18	1.470596
C16	C17	1.508775
C17	C19	1.391472
C17	C20	1.384088
C19	H40	1.082977
C19	C21	1.382293
C20	H41	1.082106
C20	C22	1.390006
C21	C23	1.392357
C22	C23	1.375714
C22	H42	1.082175
C24	C25	1.385368
C24	C26	1.389298
C25	H43	1.082755
C25	C27	1.388383
C26	H44	1.083088
C26	C28	1.386917
C27	H45	1.082249
C27	C29	1.387335
C28	H46	1.082381
C28	C29	1.389015
C29	H47	1.081628

Solvation input


CPCM Dielectric	-0.03465905Eh
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	-2149.93491774	Eh
Nuclear Repulsion	3103.24909399	Eh
Electronic Energy	-5253.18401173	Eh
One Electron Energy	-9120.30619122	Eh
Two Electron Energy	3867.12217949	Eh
Potential Energy	-4293.41660436	Eh
Kinetic Energy	2143.48168662	Eh
Virial Ratio	2.00301063
Dispersion correction	-0.028170286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.84561	6.77334	-1.07227
y	20.15580	-19.35025	0.80555
z	16.65259	-13.85972	2.79287
μ [Debye]			7.87499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93491774	Eh
Final Single Point Energy	-2149.96308803
CPCM Dielectric	-0.03465905	Eh
Nuclear Repulsion	3103.24909399	Eh
Dispersion correction	-0.028170286	Eh

Report data

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