Cyfluthrin_CONF374_octanol

Title:	Cyfluthrin_CONF374_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455142
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_CONF374_octanol
Cl	-4.333434	2.062138	1.608589
Cl	-5.472553	3.978266	-0.224447
F	4.687515	-2.892445	-1.582569
O	0.620066	1.402895	0.492054
O	1.551665	2.506814	-1.205489
O	2.709470	-3.554998	0.026357
N	3.219590	3.364402	1.554234
C	-1.586720	0.850570	-1.635800
C	-2.050498	1.781410	-0.549297
C	-0.768189	2.081503	-1.297969
C	-2.270744	0.858581	-2.981518
C	-1.108817	-0.523305	-1.231991
C	-3.185957	2.691741	-0.750458
C	0.574010	2.026646	-0.691688
C	-4.187568	2.877550	0.099647
C	1.892576	1.161890	1.084447
C	2.694806	0.111735	0.352635
C	2.632865	2.409822	1.300769
C	2.311966	-1.215354	0.539042
C	3.760698	0.418064	-0.479081
C	2.979740	-2.235605	-0.117537
C	4.442362	-0.600852	-1.130371
C	4.042964	-1.904635	-0.953564
C	1.479456	-3.941099	0.506736
C	1.432949	-4.644484	1.699070
C	0.325831	-3.674749	-0.217109
C	0.206178	-5.090876	2.173112
C	-0.894248	-4.114819	0.274092
C	-0.958497	-4.821868	1.468404
H	-1.932799	1.396165	0.456683
H	-0.825632	2.870545	-2.040009
H	-1.618810	0.414416	-3.735906
H	-3.187901	0.267257	-2.946940
H	-2.530960	1.858615	-3.325939
H	-1.923300	-1.239640	-1.354571
H	-0.285707	-0.849533	-1.870607
H	-0.782271	-0.581815	-0.196387
H	-3.214164	3.268883	-1.667373
H	1.645541	0.786928	2.080414
H	1.495456	-1.449486	1.211671
H	4.082206	1.439438	-0.628832
H	5.276826	-0.378412	-1.782470
H	2.345282	-4.846666	2.246178
H	0.379231	-3.136340	-1.155516
H	0.164532	-5.645763	3.101565
H	-1.798123	-3.910045	-0.285095
H	-1.912833	-5.166333	1.844583

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	1.721360
Cl2	C15	1.722730
F3	C23	1.336736
O4	C16	1.424182
O4	C14	1.338817
O5	C14	1.204310
O6	C24	1.375781
O6	C21	1.354455
N7	C18	1.148788
C8	C11	1.509606
C8	C10	1.516350
C8	C9	1.504009
C8	C12	1.509631
C9	C13	1.469161
C9	H30	1.083634
C9	C10	1.514887
C10	H31	1.084671
C10	C14	1.473799
C11	H34	1.089223
C11	H32	1.091514
C11	H33	1.091804
C12	H36	1.091680
C12	H35	1.091579
C12	H37	1.087443
C13	C15	1.326811
C13	H38	1.083800
C16	C17	1.510612
C16	C18	1.467023
C16	H39	1.092508
C17	C20	1.386259
C17	C19	1.393729
C19	H40	1.083483
C19	C21	1.384894
C20	C22	1.388177
C20	H41	1.081202
C21	C23	1.392454
C22	H42	1.082147
C22	C23	1.375002
C24	C25	1.385126
C24	C26	1.387712
C25	C27	1.388866
C25	H43	1.082846
C26	H44	1.083210
C26	C28	1.386915
C27	H45	1.082432
C27	C29	1.387605
C28	H46	1.082411
C28	C29	1.389398
C29	H47	1.082092

Solvation input


CPCM Dielectric	-0.03576104Eh
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	-2149.93485211	Eh
Nuclear Repulsion	2975.20481972	Eh
Electronic Energy	-5125.13967183	Eh
One Electron Energy	-8862.82993216	Eh
Two Electron Energy	3737.69026033	Eh
Potential Energy	-4293.39763562	Eh
Kinetic Energy	2143.46278351	Eh
Virial Ratio	2.00301945
Dispersion correction	-0.026777881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.53269	-6.30658	-1.77389
y	-19.71660	17.65175	-2.06485
z	-9.48798	9.25894	-0.22904
μ [Debye]			6.94370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93485211	Eh
Final Single Point Energy	-2149.96162999
CPCM Dielectric	-0.03576104	Eh
Nuclear Repulsion	2975.20481972	Eh
Dispersion correction	-0.026777881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License