Cyhalothrin_CONF5_octanol

Title:	Cyhalothrin_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455972
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_CONF5_octanol
Cl	2.055462	0.105885	-1.235449
F	4.833778	-0.053213	-0.175615
F	4.318533	-0.781465	1.785825
F	3.639252	1.153589	1.134851
O	-1.993861	-1.883304	-0.223681
O	-2.520397	-2.342297	1.894525
O	-1.158442	3.086953	0.711915
N	-3.595057	-1.022017	-2.974581
C	0.397978	-3.813550	0.315282
C	0.766233	-2.364067	0.174047
C	-0.311317	-2.781922	1.163169
C	-0.298594	-4.466522	-0.853377
C	1.306431	-4.759738	1.061664
C	1.999877	-1.777873	0.696971
C	-1.710317	-2.338757	1.004738
C	2.617139	-0.724433	0.171311
C	-3.246101	-1.240692	-0.394961
C	3.855709	-0.105494	0.734878
C	-3.276160	0.134584	0.235619
C	-3.424384	-1.130406	-1.844233
C	-2.161070	0.960577	0.139792
C	-4.424847	0.558890	0.885042
C	-2.215255	2.230622	0.696899
C	-4.462317	1.831904	1.436757
C	-3.366530	2.671201	1.341311
C	-0.230644	3.140222	-0.292797
C	1.066740	3.456768	0.087620
C	-0.555859	2.977779	-1.633476
C	2.043143	3.620898	-0.882483
C	0.437676	3.127530	-2.591613
C	1.735776	3.453060	-2.225215
H	0.393908	-1.904202	-0.732176
H	-0.024408	-2.794715	2.208827
H	0.442574	-4.926442	-1.509258
H	-0.969323	-5.256234	-0.510054
H	-0.877797	-3.771643	-1.457514
H	2.122347	-5.093644	0.418229
H	1.743940	-4.320583	1.957663
H	0.748659	-5.643990	1.374748
H	2.428068	-2.216939	1.590177
H	-4.067318	-1.852660	-0.007828
H	-1.262231	0.617124	-0.357792
H	-5.282242	-0.097334	0.963229
H	-5.352660	2.173332	1.947891
H	-3.392062	3.663854	1.772967
H	1.303437	3.585479	1.136561
H	-1.568386	2.747546	-1.940390
H	3.052235	3.873092	-0.582942
H	0.184156	2.999605	-3.636185
H	2.501686	3.572929	-2.980122

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	1.727392
F2	C18	1.337292
F3	C18	1.332529
F4	C18	1.338702
O5	C15	1.340466
O5	C17	1.417883
O6	C15	1.203313
O7	C26	1.368610
O7	C23	1.360287
N8	C20	1.148287
C9	C10	1.502185
C9	C13	1.509187
C9	C11	1.512041
C9	C12	1.509089
C10	C14	1.462515
C10	H32	1.082285
C10	C11	1.521210
C11	H33	1.084381
C11	C15	1.476041
C12	H35	1.091510
C12	H36	1.087803
C12	H34	1.091346
C13	H38	1.089535
C13	H39	1.091344
C13	H37	1.091431
C14	H40	1.083487
C14	C16	1.329311
C16	C18	1.494908
C17	C19	1.513248
C17	C20	1.464356
C17	H41	1.094885
C19	C21	1.390997
C19	C22	1.386098
C21	H42	1.083264
C21	C23	1.387919
C22	C24	1.387933
C22	H43	1.082529
C23	C25	1.390975
C24	H44	1.081916
C24	C25	1.383575
C25	H45	1.082746
C26	C28	1.389091
C26	C27	1.388569
C27	C29	1.386146
C27	H46	1.082991
C28	H47	1.082781
C28	C30	1.388367
C29	H48	1.082402
C29	C31	1.387650
C30	C31	1.387545
C30	H49	1.082482
C31	H50	1.082068

Solvation input


CPCM Dielectric	-0.03321130Eh
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	-1928.18563433	Eh
Nuclear Repulsion	3354.06412231	Eh
Electronic Energy	-5282.24975664	Eh
One Electron Energy	-9315.26948239	Eh
Two Electron Energy	4033.01972574	Eh
Potential Energy	-3849.80959740	Eh
Kinetic Energy	1921.62396306	Eh
Virial Ratio	2.00341465
Dispersion correction	-0.029424271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26206	22.29304	0.03098
y	-14.03110	12.64211	-1.38899
z	-1.11494	2.00190	0.88696
μ [Debye]			4.18969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18563433	Eh
Final Single Point Energy	-1928.2150586
CPCM Dielectric	-0.0332113	Eh
Nuclear Repulsion	3354.06412231	Eh
Dispersion correction	-0.029424271	Eh

Report data

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