Cyfluthrin_CONF169_water

Title:	Cyfluthrin_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455218
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_CONF169_water
Cl	-4.515983	4.456220	1.236601
Cl	-4.124595	6.493092	-0.765775
F	2.147695	-4.514750	-1.460803
O	0.850263	1.498451	-0.365232
O	-0.854600	0.743905	0.871097
O	1.078464	-4.070039	1.003463
N	4.063485	1.954551	0.298787
C	-2.567386	1.607798	-1.588516
C	-2.616799	2.709496	-0.571922
C	-1.272967	2.158226	-1.020071
C	-2.822289	1.916221	-3.044257
C	-3.083273	0.249515	-1.179661
C	-2.965218	4.086422	-0.941904
C	-0.457192	1.393152	-0.063758
C	-3.756879	4.892361	-0.245856
C	1.756336	0.736544	0.428780
C	1.877641	-0.678407	-0.078917
C	3.038839	1.433619	0.338357
C	1.457703	-1.734055	0.719364
C	2.387522	-0.922182	-1.348798
C	1.545714	-3.032030	0.247902
C	2.482462	-2.219261	-1.824489
C	2.058754	-3.257140	-1.022186
C	1.977398	-4.996998	1.480703
C	3.338255	-4.746379	1.582815
C	1.443647	-6.210846	1.893579
C	4.169296	-5.736057	2.092839
C	2.286759	-7.184910	2.405197
C	3.653569	-6.956109	2.503624
H	-2.927422	2.394533	0.417814
H	-0.704169	2.780636	-1.700945
H	-2.438754	1.107558	-3.668055
H	-3.893781	2.000506	-3.232485
H	-2.347249	2.837779	-3.377773
H	-2.496536	-0.546566	-1.640501
H	-3.086474	0.092755	-0.104005
H	-4.111947	0.140836	-1.526547
H	-2.550880	4.484766	-1.860295
H	1.461882	0.739237	1.482146
H	1.060399	-1.555006	1.710868
H	2.720683	-0.106177	-1.977725
H	2.880993	-2.424001	-2.809165
H	3.760950	-3.796643	1.280593
H	0.379043	-6.389550	1.811438
H	5.230860	-5.541231	2.169738
H	1.869456	-8.131307	2.723118
H	4.308712	-7.720905	2.898182

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	1.721667
Cl2	C15	1.722751
F3	C23	1.334870
O4	C14	1.345887
O4	C16	1.425456
O5	C14	1.205574
O6	C24	1.376624
O6	C21	1.366257
N7	C18	1.150146
C8	C11	1.509729
C8	C12	1.509382
C8	C10	1.517110
C8	C9	1.499881
C9	C13	1.467722
C9	H30	1.084097
C9	C10	1.520073
C10	H31	1.083750
C10	C14	1.471517
C11	H34	1.089112
C11	H33	1.091159
C11	H32	1.090944
C12	H37	1.091014
C12	H35	1.091045
C12	H36	1.087023
C13	C15	1.326932
C13	H38	1.083419
C16	C18	1.462499
C16	H39	1.093751
C16	C17	1.508164
C17	C20	1.389965
C17	C19	1.388522
C19	C21	1.383749
C19	H40	1.083046
C20	C22	1.384814
C20	H41	1.082779
C21	C23	1.388167
C22	C23	1.378554
C22	H42	1.081819
C24	C26	1.388807
C24	C25	1.387504
C25	C27	1.389322
C25	H43	1.082593
C26	C28	1.386143
C26	H44	1.082619
C27	C29	1.386811
C27	H45	1.082030
C28	C29	1.389319
C28	H46	1.082073
C29	H47	1.081574

Solvation input


CPCM Dielectric	-0.03762464Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92555950	Eh
Nuclear Repulsion	2832.69513216	Eh
Electronic Energy	-4982.62069166	Eh
One Electron Energy	-8578.53550752	Eh
Two Electron Energy	3595.91481586	Eh
Potential Energy	-4293.36545201	Eh
Kinetic Energy	2143.43989251	Eh
Virial Ratio	2.00302582
Dispersion correction	-0.023231442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.58291	-9.94655	-0.36364
y	-27.80017	27.07826	-0.72191
z	-6.78253	5.41232	-1.37021
μ [Debye]			4.04366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9255595	Eh
Final Single Point Energy	-2149.94879094
CPCM Dielectric	-0.03762464	Eh
Nuclear Repulsion	2832.69513216	Eh
Dispersion correction	-0.023231442	Eh

Report data

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