Cyhalothrin_gamma_CONF108_gas

Title:	Cyhalothrin_gamma_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456089
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_CONF108_gas
Cl	-3.049702	0.124958	-0.741311
F	-1.222041	-1.427580	-2.505817
F	-0.195133	0.260184	-3.366775
F	-2.303658	-0.014633	-3.709532
O	1.593910	1.652120	0.142740
O	1.353684	1.441136	2.359957
O	0.715820	-3.647685	0.357036
N	4.630298	2.103464	-1.106285
C	-0.512219	3.847248	0.259227
C	-1.227106	2.558949	-0.014946
C	-0.271761	2.670476	1.176175
C	0.546750	4.381669	-0.674849
C	-1.349998	4.952737	0.862530
C	-0.921720	1.719106	-1.178557
C	0.964971	1.869312	1.310028
C	-1.643425	0.678069	-1.574675
C	2.736861	0.796087	0.130456
C	-1.335132	-0.130911	-2.798018
C	2.380845	-0.509440	-0.536544
C	3.795329	1.527596	-0.567211
C	1.733389	-1.465972	0.238048
C	2.633112	-0.745316	-1.879048
C	1.332463	-2.661384	-0.342132
C	2.244050	-1.953000	-2.441110
C	1.593083	-2.908942	-1.685070
C	-0.030753	-3.310398	1.455647
C	-1.102753	-2.435728	1.341451
C	0.288335	-3.890647	2.671727
C	-1.853317	-2.136598	2.466246
C	-0.479204	-3.591646	3.788548
C	-1.545093	-2.710648	3.692235
H	-2.266205	2.521665	0.292550
H	-0.770321	2.731180	2.136108
H	0.071486	4.974056	-1.458097
H	1.224538	5.041336	-0.131843
H	1.156877	3.625258	-1.157298
H	-0.727170	5.641863	1.434507
H	-1.849171	5.524154	0.078576
H	-2.119951	4.568066	1.532343
H	-0.062010	1.970132	-1.782348
H	3.076154	0.613531	1.154105
H	1.547407	-1.276524	1.288571
H	3.137003	-0.006049	-2.487604
H	2.440072	-2.144720	-3.487234
H	1.279172	-3.846574	-2.124065
H	-1.351433	-1.999479	0.382733
H	1.126815	-4.571372	2.737735
H	-2.686968	-1.452508	2.378425
H	-0.233465	-4.044483	4.739823
H	-2.135537	-2.475074	4.567161

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	1.725701
F2	C18	1.333987
F3	C18	1.332681
F4	C18	1.335073
O5	C17	1.428034
O5	C15	1.343614
O6	C15	1.198659
O7	C26	1.370431
O7	C23	1.357157
N8	C20	1.148650
C9	C10	1.498649
C9	C11	1.511094
C9	C13	1.512598
C9	C12	1.509808
C10	H32	1.084283
C10	C14	1.467170
C10	C11	1.530977
C11	H33	1.083383
C11	C15	1.479624
C12	H35	1.090602
C12	H36	1.084974
C12	H34	1.090998
C13	H39	1.090619
C13	H37	1.090856
C13	H38	1.090997
C14	H40	1.080129
C14	C16	1.327225
C16	C18	1.498687
C17	H41	1.093757
C17	C20	1.463625
C17	C19	1.508654
C19	C22	1.386215
C19	C21	1.390736
C21	C23	1.387934
C21	H42	1.083549
C22	H43	1.082018
C22	C24	1.387726
C23	C25	1.390212
C24	C25	1.381731
C24	H44	1.081460
C25	H45	1.081855
C26	C28	1.384686
C26	C27	1.388262
C27	H46	1.082264
C27	C29	1.384915
C28	H47	1.082032
C28	C30	1.387734
C29	H48	1.081973
C29	C31	1.388375
C30	C31	1.386201
C30	H49	1.081838
C31	H50	1.081487

Total SCF energy

	Value	Units
Total Energy	-1928.15938173	Eh
Nuclear Repulsion	3441.30336741	Eh
Electronic Energy	-5369.46274914	Eh
One Electron Energy	-9489.42036533	Eh
Two Electron Energy	4119.95761620	Eh
Potential Energy	-3849.84740875	Eh
Kinetic Energy	1921.68802702	Eh
Virial Ratio	2.00336754
Dispersion correction	-0.031523168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.16119	-8.31004	-1.14885
y	16.08733	-15.47854	0.60879
z	22.41920	-21.84282	0.57637
μ [Debye]			3.61498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15938173	Eh
Final Single Point Energy	-1928.1909049
Nuclear Repulsion	3441.30336741	Eh
Dispersion correction	-0.031523168	Eh

Report data

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