Cyfluthrin_CONF244_octanol

Title:	Cyfluthrin_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455094
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_CONF244_octanol
Cl	-4.301055	0.449722	1.002183
Cl	-4.784754	2.363984	3.102073
F	2.304981	-3.342702	1.944185
O	1.452190	2.546026	-0.135456
O	0.121270	1.213817	-1.331549
O	3.188950	-3.146403	-0.619681
N	3.041664	1.729689	-3.020566
C	-1.866523	3.651190	-1.040046
C	-2.235347	2.568056	-0.071689
C	-0.802905	3.073576	-0.124749
C	-2.256146	5.083103	-0.762315
C	-1.890019	3.310842	-2.509792
C	-3.021430	2.822753	1.140426
C	0.249915	2.168647	-0.611244
C	-3.909474	1.988432	1.667002
C	2.564653	1.726060	-0.449679
C	2.473653	0.341943	0.159222
C	2.800620	1.709990	-1.898125
C	2.816641	-0.798278	-0.554027
C	2.073528	0.229189	1.485999
C	2.774006	-2.039979	0.056398
C	2.005419	-1.013678	2.095618
C	2.357726	-2.135027	1.375962
C	2.269538	-4.090352	-0.992997
C	0.907381	-3.835801	-1.067646
C	2.780275	-5.335943	-1.336573
C	0.054393	-4.849241	-1.487211
C	1.915582	-6.333540	-1.756497
C	0.548293	-6.098320	-1.831699
H	-2.381118	1.595136	-0.527036
H	-0.493069	3.728828	0.681419
H	-3.290533	5.262184	-1.061721
H	-2.158145	5.362350	0.286160
H	-1.622883	5.760895	-1.337471
H	-2.868661	3.563923	-2.921705
H	-1.143496	3.890906	-3.055606
H	-1.715620	2.256941	-2.713557
H	-2.866446	3.760138	1.661662
H	3.415439	2.252896	-0.009162
H	3.130894	-0.748302	-1.589546
H	1.809197	1.106374	2.062086
H	1.689547	-1.108161	3.126413
H	0.500478	-2.863842	-0.817319
H	3.846009	-5.517652	-1.273376
H	-1.007816	-4.650021	-1.547251
H	2.316006	-7.303692	-2.021556
H	-0.123438	-6.881160	-2.157954

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	1.721322
Cl2	C15	1.722377
F3	C23	1.335716
O4	C16	1.417270
O4	C14	1.346943
O5	C14	1.202950
O6	C21	1.361409
O6	C24	1.369570
N7	C18	1.148200
C8	C10	1.517462
C8	C11	1.509740
C8	C12	1.508821
C8	C9	1.498975
C9	C13	1.466976
C9	H30	1.084050
C9	C10	1.519953
C10	H31	1.084094
C10	C14	1.471055
C11	H33	1.089442
C11	H32	1.091637
C11	H34	1.091434
C12	H36	1.091643
C12	H35	1.091541
C12	H37	1.087494
C13	H38	1.083696
C13	C15	1.327402
C16	C18	1.467629
C16	H39	1.093366
C16	C17	1.514867
C17	C20	1.390378
C17	C19	1.387973
C19	H40	1.083306
C19	C21	1.384290
C20	H41	1.082220
C20	C22	1.385999
C21	C23	1.386929
C22	H42	1.082239
C22	C23	1.378205
C24	C25	1.387747
C24	C26	1.389386
C25	H43	1.083023
C25	C27	1.389491
C26	H44	1.082959
C26	C28	1.385363
C27	H45	1.082396
C27	C29	1.386653
C28	H46	1.082493
C28	C29	1.389411
C29	H47	1.081898

Solvation input


CPCM Dielectric	-0.03423486Eh
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	-2149.93749086	Eh
Nuclear Repulsion	2927.58038098	Eh
Electronic Energy	-5077.51787184	Eh
One Electron Energy	-8769.01015768	Eh
Two Electron Energy	3691.49228584	Eh
Potential Energy	-4293.40395397	Eh
Kinetic Energy	2143.46646311	Eh
Virial Ratio	2.00301895
Dispersion correction	-0.023849973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70559	-7.99160	-0.28601
y	8.66733	-6.66225	2.00508
z	-19.48519	21.13169	1.64651
μ [Debye]			6.63459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93749086	Eh
Final Single Point Energy	-2149.96134083
CPCM Dielectric	-0.03423486	Eh
Nuclear Repulsion	2927.58038098	Eh
Dispersion correction	-0.023849973	Eh

Report data

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