Cyhalothrin_CONF85_water

Title:	Cyhalothrin_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456082
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF85_water
Cl	5.042905	-1.533448	-0.936319
F	4.343158	-5.329861	-0.529795
F	5.743035	-4.097860	0.544897
F	5.917081	-4.310037	-1.582932
O	-1.190059	-1.167046	0.840784
O	0.319801	0.307693	0.107396
O	-3.396214	4.199999	-0.444352
N	-3.579384	-1.206850	3.123811
C	0.744180	-2.047410	-1.971586
C	1.920290	-1.929461	-1.037413
C	0.517147	-2.012392	-0.475324
C	0.417281	-0.849130	-2.827397
C	0.451561	-3.358765	-2.658029
C	2.822131	-3.062167	-0.825757
C	-0.079990	-0.827524	0.164735
C	4.148159	-3.002574	-0.778768
C	-1.919453	-0.100404	1.435438
C	5.033727	-4.191993	-0.585699
C	-2.698699	0.706209	0.422063
C	-2.840286	-0.742050	2.375118
C	-2.655128	2.090978	0.486830
C	-3.458778	0.059072	-0.544786
C	-3.407912	2.834664	-0.414483
C	-4.180205	0.816806	-1.453661
C	-4.166800	2.201519	-1.389061
C	-3.221606	4.936111	0.702454
C	-2.426917	6.068526	0.602461
C	-3.862551	4.618224	1.893242
C	-2.271811	6.891733	1.708599
C	-3.685921	5.442966	2.994885
C	-2.893774	6.580429	2.909679
H	2.374739	-0.945995	-1.005942
H	0.224709	-2.958724	-0.034636
H	-0.655250	-0.796056	-3.022215
H	0.730662	0.095582	-2.389069
H	0.923420	-0.945305	-3.789207
H	0.586660	-4.222630	-2.009062
H	-0.582116	-3.371565	-3.006355
H	1.096876	-3.484589	-3.528870
H	2.367419	-4.038168	-0.706826
H	-1.262048	0.551653	2.019716
H	-2.039665	2.574328	1.235798
H	-3.494231	-1.021768	-0.591603
H	-4.772139	0.325967	-2.214251
H	-4.740186	2.791223	-2.092735
H	-1.941078	6.306161	-0.335307
H	-4.496389	3.743764	1.968454
H	-1.655881	7.777737	1.628463
H	-4.181482	5.194900	3.924227
H	-2.765681	7.220974	3.771813

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	C16	1.727346
F2	C18	1.332199
F3	C18	1.337993
F4	C18	1.337431
O5	C15	1.343343
O5	C17	1.422447
O6	C15	1.204923
O7	C23	1.365712
O7	C26	1.373868
N8	C20	1.150150
C9	C10	1.506594
C9	C12	1.508360
C9	C11	1.513793
C9	C13	1.508801
C10	H32	1.083845
C10	C11	1.513814
C10	C14	1.463263
C11	C15	1.473146
C11	H33	1.084099
C12	H35	1.087575
C12	H34	1.091372
C12	H36	1.091103
C13	H39	1.091159
C13	H38	1.090863
C13	H37	1.088886
C14	C16	1.328198
C14	H40	1.083275
C16	C18	1.495401
C17	H41	1.094870
C17	C19	1.511548
C17	C20	1.463776
C19	C21	1.386967
C19	C22	1.389713
C21	C23	1.390006
C21	H42	1.083224
C22	H43	1.082434
C22	C24	1.385883
C23	C25	1.388015
C24	C25	1.386284
C24	H44	1.081576
C25	H45	1.082441
C26	C28	1.389186
C26	C27	1.387045
C27	C29	1.387541
C27	H46	1.082552
C28	C30	1.387449
C28	H47	1.082630
C29	H48	1.082033
C29	C31	1.387927
C30	C31	1.388733
C30	H49	1.082032
C31	H50	1.081656

Solvation input


CPCM Dielectric	-0.03958125Eh
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	-1928.17561053	Eh
Nuclear Repulsion	3042.29876819	Eh
Electronic Energy	-4970.47437873	Eh
One Electron Energy	-8691.32661485	Eh
Two Electron Energy	3720.85223612	Eh
Potential Energy	-3849.77099885	Eh
Kinetic Energy	1921.59538832	Eh
Virial Ratio	2.00342435
Dispersion correction	-0.024537161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.67520	43.75425	-0.92095
y	29.02347	-28.84101	0.18247
z	-6.42873	5.16384	-1.26489
μ [Debye]			4.00394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17561053	Eh
Final Single Point Energy	-1928.20014769
CPCM Dielectric	-0.03958125	Eh
Nuclear Repulsion	3042.29876819	Eh
Dispersion correction	-0.024537161	Eh

Report data

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