Cyfluthrin_CONF263_octanol

Title:	Cyfluthrin_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455099
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_CONF263_octanol
Cl	-1.059224	0.393066	2.058149
Cl	-3.324766	1.039802	3.735923
F	2.104142	-3.213488	1.346699
O	1.363244	2.781876	-0.141617
O	0.133442	1.655205	-1.622036
O	2.174683	-2.784297	-1.354364
N	3.094957	2.373025	-3.055993
C	-2.164519	3.612009	-0.683924
C	-2.259114	2.304043	0.015939
C	-0.934719	3.045044	0.011010
C	-2.748201	4.838090	-0.025891
C	-2.253076	3.637221	-2.189215
C	-2.961364	2.118609	1.303950
C	0.190972	2.418874	-0.692590
C	-2.512878	1.294313	2.241048
C	2.519969	2.050841	-0.526656
C	2.443411	0.611650	-0.073219
C	2.803716	2.211872	-1.956814
C	2.326346	-0.452260	-0.957076
C	2.432797	0.375737	1.296976
C	2.218168	-1.745764	-0.476661
C	2.311507	-0.914814	1.786707
C	2.211222	-1.961210	0.895318
C	1.085649	-3.616921	-1.362350
C	-0.169325	-3.224602	-0.917336
C	1.290706	-4.887682	-1.883134
C	-1.221339	-4.128690	-0.987991
C	0.228218	-5.774869	-1.952733
C	-1.031680	-5.403428	-1.501318
H	-2.278915	1.432980	-0.635006
H	-0.665342	3.545189	0.934228
H	-3.812158	4.925653	-0.254771
H	-2.640368	4.826257	1.059345
H	-2.255572	5.739239	-0.394996
H	-3.289915	3.798210	-2.490339
H	-1.660691	4.456526	-2.600371
H	-1.919155	2.712723	-2.654728
H	-3.886617	2.652607	1.489386
H	3.337163	2.549045	0.000785
H	2.323223	-0.301745	-2.029581
H	2.520478	1.197961	1.995751
H	2.307452	-1.108636	2.851460
H	-0.343328	-2.229751	-0.525425
H	2.275839	-5.176859	-2.227523
H	-2.199913	-3.824315	-0.639534
H	0.391647	-6.765837	-2.356391
H	-1.857453	-6.100862	-1.550972

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	1.720119
Cl2	C15	1.720055
F3	C23	1.335444
O4	C16	1.421506
O4	C14	1.345200
O5	C14	1.204313
O6	C21	1.360443
O6	C24	1.370883
N7	C18	1.148471
C8	C12	1.508104
C8	C10	1.522101
C8	C11	1.508962
C8	C9	1.486449
C9	C13	1.478686
C9	H30	1.087599
C9	C10	1.517606
C10	H31	1.083993
C10	C14	1.467761
C11	H34	1.091326
C11	H33	1.090644
C11	H32	1.091814
C12	H35	1.091617
C12	H36	1.091435
C12	H37	1.087613
C13	H38	1.084266
C13	C15	1.326181
C16	C17	1.510873
C16	H39	1.092798
C16	C18	1.466900
C17	C19	1.388097
C17	C20	1.390396
C19	H40	1.083020
C19	C21	1.384071
C20	H41	1.082602
C20	C22	1.385666
C21	C23	1.388809
C22	H42	1.082258
C22	C23	1.378251
C24	C25	1.388132
C24	C26	1.388560
C25	H43	1.083328
C25	C27	1.388921
C26	H44	1.082919
C26	C28	1.385939
C27	C29	1.387239
C27	H45	1.082439
C28	H46	1.082435
C28	C29	1.388916
C29	H47	1.082026

Solvation input


CPCM Dielectric	-0.03278089Eh
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	-2149.93481266	Eh
Nuclear Repulsion	3080.42105181	Eh
Electronic Energy	-5230.35586448	Eh
One Electron Energy	-9074.87438167	Eh
Two Electron Energy	3844.51851719	Eh
Potential Energy	-4293.41999868	Eh
Kinetic Energy	2143.48518602	Eh
Virial Ratio	2.00300894
Dispersion correction	-0.027256180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.37408	8.10987	-1.26421
y	12.08362	-10.65250	1.43112
z	-19.24726	21.27691	2.02965
μ [Debye]			7.08328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93481266	Eh
Final Single Point Energy	-2149.96206884
CPCM Dielectric	-0.03278089	Eh
Nuclear Repulsion	3080.42105181	Eh
Dispersion correction	-0.027256180	Eh

Report data

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