Cyhalothrin_CONF221_gas

Title:	Cyhalothrin_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455755
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_CONF221_gas
Cl	3.033675	-4.770375	0.684898
F	5.249986	-5.309081	-1.244402
F	4.437252	-4.173425	-2.883736
F	3.377571	-5.887778	-2.122521
O	-1.033305	-0.597387	-1.068506
O	-0.344483	-0.972590	1.032324
O	-2.786631	3.415855	2.233701
N	-3.882972	-1.605133	-2.418564
C	2.481978	-0.345188	-0.123751
C	2.279112	-1.832310	-0.154884
C	1.235692	-0.908525	-0.766231
C	2.426965	0.336273	1.222485
C	3.471134	0.301903	-1.065267
C	3.028626	-2.712832	-1.052643
C	-0.097889	-0.834413	-0.134365
C	3.387323	-3.964959	-0.795072
C	-2.381050	-0.440028	-0.626697
C	4.119860	-4.837781	-1.769934
C	-2.707008	1.023594	-0.465930
C	-3.216534	-1.088551	-1.639074
C	-2.627194	1.589435	0.796156
C	-3.017109	1.809212	-1.571074
C	-2.867159	2.950027	0.961978
C	-3.252944	3.159835	-1.393274
C	-3.180716	3.742017	-0.135209
C	-2.867071	4.765950	2.458667
C	-1.744695	5.562279	2.286503
C	-4.065645	5.308831	2.892451
C	-1.827937	6.919491	2.556264
C	-4.136642	6.667919	3.163043
C	-3.022250	7.475575	2.992280
H	1.987656	-2.267763	0.793769
H	1.213866	-0.863221	-1.849044
H	1.784631	-0.173570	1.934571
H	3.431486	0.376890	1.646152
H	2.068779	1.362118	1.121535
H	3.247691	1.364616	-1.167271
H	4.486325	0.210756	-0.676428
H	3.459289	-0.124344	-2.067696
H	3.303571	-2.317072	-2.022075
H	-2.534571	-0.964664	0.320713
H	-2.374351	0.985941	1.659116
H	-3.087773	1.370897	-2.558081
H	-3.503865	3.777503	-2.245034
H	-3.376059	4.799609	-0.020737
H	-0.815148	5.119594	1.952572
H	-4.929003	4.669636	3.023551
H	-0.953638	7.543711	2.428309
H	-5.068842	7.095530	3.507349
H	-3.081811	8.534589	3.203744

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	1.721648
F2	C18	1.332476
F3	C18	1.335163
F4	C18	1.333343
O5	C17	1.427016
O5	C15	1.343058
O6	C15	1.200444
O7	C26	1.371071
O7	C23	1.356746
N8	C20	1.148304
C9	C12	1.509890
C9	C13	1.511161
C9	C10	1.501218
C9	C11	1.511078
C10	H32	1.083747
C10	C11	1.521791
C10	C14	1.463920
C11	H33	1.083980
C11	C15	1.477561
C12	H36	1.091259
C12	H35	1.090966
C12	H34	1.086094
C13	H39	1.089353
C13	H38	1.090925
C13	H37	1.090729
C14	C16	1.327715
C14	H40	1.082598
C16	C18	1.499595
C17	H41	1.093799
C17	C19	1.508073
C17	C20	1.464077
C19	C21	1.385427
C19	C22	1.390935
C21	H42	1.082975
C21	C23	1.391507
C22	H43	1.082264
C22	C24	1.382539
C23	C25	1.389023
C24	H44	1.081652
C24	C25	1.388121
C25	H45	1.081556
C26	C28	1.385449
C26	C27	1.386906
C27	C29	1.386263
C27	H46	1.082376
C28	C30	1.387581
C28	H47	1.082194
C29	H48	1.081860
C29	C31	1.387704
C30	C31	1.386845
C30	H49	1.081848
C31	H50	1.081561

Total SCF energy

	Value	Units
Total Energy	-1928.16567692	Eh
Nuclear Repulsion	3017.73980770	Eh
Electronic Energy	-4945.90548462	Eh
One Electron Energy	-8642.20384847	Eh
Two Electron Energy	3696.29836385	Eh
Potential Energy	-3849.84457924	Eh
Kinetic Energy	1921.67890232	Eh
Virial Ratio	2.00337558
Dispersion correction	-0.023659259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.91583	21.43350	0.51768
y	58.57059	-55.78280	2.78779
z	13.08881	-12.51621	0.57260
μ [Debye]			7.35262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16567692	Eh
Final Single Point Energy	-1928.18933618
Nuclear Repulsion	3017.7398077	Eh
Dispersion correction	-0.023659259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License