Cyhalothrin_gamma_CONF168_gas

Title:	Cyhalothrin_gamma_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456130
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_CONF168_gas
Cl	-0.328646	2.023016	3.458085
F	-1.173066	-0.869241	3.889566
F	0.840461	-0.726063	3.153449
F	-0.715061	-1.507190	1.885812
O	1.047576	1.553629	-0.396431
O	1.862705	3.630100	-0.481410
O	0.208761	-3.405949	-1.084989
N	2.930530	1.287842	-3.183637
C	-1.690583	2.830942	-0.774273
C	-1.483520	2.464317	0.658095
C	-0.450638	3.330128	-0.054589
C	-1.614466	1.794695	-1.869509
C	-2.723754	3.896968	-1.061238
C	-1.186044	1.088434	1.104215
C	0.932090	2.889970	-0.336827
C	-0.717837	0.799101	2.310379
C	2.327139	0.999258	-0.653393
C	-0.439436	-0.585703	2.810701
C	2.246113	-0.463179	-0.298567
C	2.667845	1.180790	-2.070666
C	1.267474	-1.244252	-0.904056
C	3.105057	-1.007142	0.637668
C	1.146037	-2.578558	-0.556119
C	2.984588	-2.352861	0.966362
C	2.012874	-3.138253	0.380327
C	-0.776292	-2.865138	-1.870955
C	-0.576350	-2.738327	-3.236739
C	-1.971289	-2.472589	-1.286688
C	-1.588845	-2.212046	-4.025382
C	-2.979187	-1.953651	-2.086321
C	-2.789756	-1.817082	-3.454042
H	-2.064750	3.028946	1.381734
H	-0.466386	4.380315	0.211163
H	-0.944112	0.966030	-1.663108
H	-2.604940	1.370652	-2.041794
H	-1.286893	2.253457	-2.803292
H	-2.781046	4.638822	-0.264058
H	-2.491020	4.423525	-1.987768
H	-3.713539	3.450604	-1.170018
H	-1.380028	0.268223	0.424258
H	3.094649	1.498336	-0.054355
H	0.610936	-0.807030	-1.645039
H	3.857639	-0.394078	1.116028
H	3.649250	-2.788220	1.699988
H	1.907963	-4.182032	0.644806
H	0.362686	-3.050273	-3.675220
H	-2.112950	-2.588652	-0.220391
H	-1.435940	-2.111051	-5.091456
H	-3.917962	-1.658332	-1.636318
H	-3.578422	-1.412878	-4.074177

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	1.722401
F2	C18	1.335124
F3	C18	1.332409
F4	C18	1.334364
O5	C15	1.342645
O5	C17	1.417970
O6	C15	1.197807
O7	C23	1.357485
O7	C26	1.371331
N8	C20	1.148550
C9	C13	1.512019
C9	C10	1.492973
C9	C12	1.509683
C9	C11	1.518089
C10	C14	1.476675
C10	H32	1.086410
C10	C11	1.524596
C11	C15	1.478288
C11	H33	1.083404
C12	H36	1.090742
C12	H34	1.085662
C12	H35	1.091116
C13	H37	1.090470
C13	H39	1.091214
C13	H38	1.090819
C14	C16	1.325807
C14	H40	1.082921
C16	C18	1.498503
C17	C19	1.507046
C17	C20	1.468910
C17	H41	1.094074
C19	C22	1.382106
C19	C21	1.390837
C21	C23	1.384261
C21	H42	1.082248
C22	C24	1.390508
C22	H43	1.082153
C23	C25	1.393412
C24	H44	1.081444
C24	C25	1.380038
C25	H45	1.081864
C26	C27	1.386154
C26	C28	1.386896
C27	H46	1.082296
C27	C29	1.387111
C28	H47	1.081909
C28	C30	1.387288
C29	H48	1.081709
C29	C31	1.387304
C30	H49	1.082134
C30	C31	1.387514
C31	H50	1.081639

Total SCF energy

	Value	Units
Total Energy	-1928.15649729	Eh
Nuclear Repulsion	3476.95638222	Eh
Electronic Energy	-5405.11287951	Eh
One Electron Energy	-9560.74390880	Eh
Two Electron Energy	4155.63102929	Eh
Potential Energy	-3849.85442026	Eh
Kinetic Energy	1921.69792296	Eh
Virial Ratio	2.00336087
Dispersion correction	-0.033489549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.37558	11.76268	-1.61290
y	6.51763	-6.73363	-0.21600
z	-32.73450	32.95394	0.21944
μ [Debye]			4.17371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15649729	Eh
Final Single Point Energy	-1928.18998684
Nuclear Repulsion	3476.95638222	Eh
Dispersion correction	-0.033489549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License