Cyhalothrin_gamma_CONF14_gas

Title:	Cyhalothrin_gamma_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456112
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_gamma_CONF14_gas
Cl	-4.258031	2.564039	-2.202738
F	-3.768553	5.000342	-0.522467
F	-2.657561	5.107705	-2.356885
F	-1.621952	4.833756	-0.486987
O	1.338196	-0.697450	-1.634081
O	0.941258	1.305879	-0.718056
O	2.330278	-2.573969	2.944951
N	3.872981	-1.873135	-3.413662
C	-1.690779	-0.250371	0.121238
C	-2.068066	0.687417	-0.990804
C	-0.864133	-0.225733	-1.150003
C	-1.132354	0.277787	1.420024
C	-2.558660	-1.471475	0.305369
C	-1.952230	2.143083	-0.861146
C	0.528290	0.259702	-1.132844
C	-2.837588	3.013624	-1.332001
C	2.729267	-0.480051	-1.521687
C	-2.715820	4.499180	-1.171622
C	3.278991	-0.885565	-0.166162
C	3.350937	-1.273568	-2.584948
C	2.498347	-1.589112	0.739008
C	4.585906	-0.541989	0.145555
C	3.036161	-1.940406	1.972316
C	5.112215	-0.908300	1.373651
C	4.346269	-1.606567	2.289760
C	1.182902	-3.259159	2.663593
C	1.146721	-4.266105	1.707017
C	0.058288	-2.963303	3.419940
C	-0.030113	-4.970764	1.508096
C	-1.109522	-3.684595	3.219514
C	-1.161149	-4.684943	2.260425
H	-2.911742	0.362972	-1.588239
H	-1.017172	-1.068233	-1.814232
H	-1.952556	0.582361	2.071769
H	-0.578710	-0.509625	1.934095
H	-0.465062	1.127661	1.309515
H	-3.400572	-1.244645	0.961543
H	-2.964503	-1.832309	-0.640310
H	-1.990497	-2.284860	0.759486
H	-1.094171	2.546290	-0.343174
H	2.971326	0.573063	-1.703493
H	1.480862	-1.861727	0.494319
H	5.193877	0.005112	-0.564226
H	6.131458	-0.645143	1.621658
H	4.749735	-1.888088	3.253174
H	2.030483	-4.503964	1.128738
H	0.108554	-2.183116	4.168414
H	-0.057436	-5.756466	0.764936
H	-1.983650	-3.457637	3.815338
H	-2.073646	-5.244268	2.104986

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	1.725679
F2	C18	1.334471
F3	C18	1.333621
F4	C18	1.333122
O5	C17	1.412435
O5	C15	1.350306
O6	C15	1.198782
O7	C26	1.365694
O7	C23	1.358562
N8	C20	1.148380
C9	C12	1.509183
C9	C11	1.516577
C9	C13	1.509376
C9	C10	1.502807
C10	C14	1.466013
C10	H32	1.083505
C10	C11	1.519422
C11	H33	1.083710
C11	C15	1.474715
C12	H36	1.086175
C12	H34	1.090994
C12	H35	1.091242
C13	H37	1.091252
C13	H38	1.090513
C13	H39	1.091158
C14	H40	1.080341
C14	C16	1.327933
C16	C18	1.499142
C17	H41	1.095762
C17	C20	1.465151
C17	C19	1.517922
C19	C21	1.386981
C19	C22	1.386809
C21	C23	1.390575
C21	H42	1.081419
C22	C24	1.385426
C22	H43	1.082930
C23	C25	1.388741
C24	H44	1.081488
C24	C25	1.383295
C25	H45	1.081760
C26	C28	1.387209
C26	C27	1.389348
C27	H46	1.082598
C27	C29	1.386020
C28	H47	1.082327
C28	C30	1.387160
C29	H48	1.081832
C29	C31	1.388141
C30	C31	1.386800
C30	H49	1.081950
C31	H50	1.081507

Total SCF energy

	Value	Units
Total Energy	-1928.16312173	Eh
Nuclear Repulsion	3211.82260022	Eh
Electronic Energy	-5139.98572195	Eh
One Electron Energy	-9030.02768846	Eh
Two Electron Energy	3890.04196651	Eh
Potential Energy	-3849.83295221	Eh
Kinetic Energy	1921.66983047	Eh
Virial Ratio	2.00337898
Dispersion correction	-0.028502623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.56964	-16.02432	-0.45468
y	-42.91666	41.66893	-1.24773
z	23.17901	-21.73543	1.44359
μ [Debye]			4.98575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16312173	Eh
Final Single Point Energy	-1928.19162435
Nuclear Repulsion	3211.82260022	Eh
Dispersion correction	-0.028502623	Eh

Report data

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