Cyfluthrin_CONF68_water

Title:	Cyfluthrin_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455311
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_CONF68_water
Cl	-2.904330	5.712210	-1.219262
Cl	-5.504432	4.506176	-1.537718
F	4.356189	-2.034018	2.642551
O	0.022341	0.231681	-1.212789
O	0.758033	2.215978	-0.490177
O	2.182989	-3.382995	1.907502
N	1.068560	-1.893225	-3.521237
C	-1.819177	2.111628	1.277955
C	-2.095719	2.954196	0.069727
C	-1.514852	1.560419	-0.102447
C	-2.956692	1.443758	2.011508
C	-0.708485	2.551561	2.200586
C	-3.456830	3.194257	-0.421506
C	-0.138199	1.416837	-0.596361
C	-3.886269	4.319776	-0.977407
C	1.340630	-0.091505	-1.647024
C	2.174928	-0.623597	-0.510648
C	1.167376	-1.100435	-2.693916
C	1.776653	-1.782952	0.145167
C	3.305349	0.063990	-0.095615
C	2.522674	-2.267016	1.204672
C	4.047919	-0.407220	0.977322
C	3.651504	-1.564561	1.610060
C	1.801285	-4.515477	1.224145
C	0.825473	-5.302157	1.817157
C	2.390650	-4.891116	0.023732
C	0.435364	-6.481478	1.198057
C	1.981329	-6.067800	-0.588281
C	1.004119	-6.865988	-0.008982
H	-1.388048	3.760134	-0.087332
H	-2.201161	0.796674	-0.449208
H	-3.715328	1.032068	1.347304
H	-2.575717	0.621623	2.619313
H	-3.444438	2.153390	2.682033
H	-0.195058	1.689996	2.630600
H	0.031961	3.184637	1.717910
H	-1.136874	3.124616	3.024743
H	-4.175917	2.388071	-0.338485
H	1.832042	0.770398	-2.108149
H	0.887564	-2.318161	-0.168721
H	3.612449	0.967633	-0.604320
H	4.931888	0.116647	1.315673
H	0.377909	-4.996606	2.754476
H	3.160067	-4.284192	-0.435965
H	-0.325293	-7.096217	1.660883
H	2.436712	-6.360721	-1.525205
H	0.690436	-7.781323	-0.492971

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	1.720921
Cl2	C15	1.722540
F3	C23	1.335293
O4	C14	1.345493
O4	C16	1.425095
O5	C14	1.205460
O6	C21	1.361898
O6	C24	1.376659
N7	C18	1.150105
C8	C9	1.498737
C8	C12	1.509446
C8	C10	1.517219
C8	C11	1.509335
C9	H30	1.083975
C9	C13	1.466820
C9	C10	1.519758
C10	C14	1.469605
C10	H31	1.083776
C11	H32	1.089121
C11	H33	1.091089
C11	H34	1.091365
C12	H37	1.091395
C12	H36	1.087208
C12	H35	1.091244
C13	C15	1.326739
C13	H38	1.083473
C16	H39	1.094074
C16	C18	1.464220
C16	C17	1.506826
C17	C20	1.386679
C17	C19	1.390259
C19	C21	1.383263
C19	H40	1.084183
C20	C22	1.387315
C20	H41	1.081509
C21	C23	1.389978
C22	C23	1.377295
C22	H42	1.081813
C24	C26	1.389045
C24	C25	1.386628
C25	H43	1.082701
C25	C27	1.387901
C26	C28	1.388052
C26	H44	1.082442
C27	H45	1.081994
C27	C29	1.388623
C28	H46	1.082129
C28	C29	1.388391
C29	H47	1.081887

Solvation input


CPCM Dielectric	-0.03729209Eh
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	-2149.92504444	Eh
Nuclear Repulsion	2873.74941313	Eh
Electronic Energy	-5023.67445757	Eh
One Electron Energy	-8660.65967614	Eh
Two Electron Energy	3636.98521856	Eh
Potential Energy	-4293.37594410	Eh
Kinetic Energy	2143.45089966	Eh
Virial Ratio	2.00302043
Dispersion correction	-0.023582961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.54116	-6.92221	-0.38105
y	-23.37401	23.25534	-0.11866
z	14.13911	-13.04169	1.09742
μ [Debye]			2.96815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92504444	Eh
Final Single Point Energy	-2149.9486274
CPCM Dielectric	-0.03729209	Eh
Nuclear Repulsion	2873.74941313	Eh
Dispersion correction	-0.023582961	Eh

Report data

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