Cyhalothrin_gamma_CONF247_gas

Title:	Cyhalothrin_gamma_CONF247_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456179
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_CONF247_gas
Cl	-3.733510	3.790824	-1.751462
F	-5.451619	1.549607	-0.739148
F	-4.798517	2.788305	0.889578
F	-4.030483	0.786985	0.687752
O	2.227121	1.787851	-0.011650
O	0.333026	0.709437	0.477017
O	2.317085	-3.501328	2.304966
N	5.012355	2.578899	1.567242
C	-0.173819	1.294294	-2.601561
C	-0.997445	2.273280	-1.811600
C	0.477306	2.087636	-1.488276
C	-0.408264	-0.190535	-2.466454
C	0.207490	1.705889	-4.003382
C	-2.077638	1.825121	-0.926435
C	0.949235	1.444299	-0.245762
C	-3.276478	2.391568	-0.850987
C	2.845305	1.188979	1.123054
C	-4.393257	1.874299	0.007025
C	3.172246	-0.266587	0.891867
C	4.057353	1.975313	1.360955
C	2.585462	-1.233625	1.694173
C	4.026980	-0.637561	-0.138099
C	2.867218	-2.571460	1.473098
C	4.292868	-1.980031	-0.356955
C	3.716195	-2.953063	0.444078
C	1.377419	-4.358451	1.808464
C	0.624830	-4.082567	0.674133
C	1.172952	-5.533151	2.521054
C	-0.330128	-4.998631	0.256070
C	0.212087	-6.433174	2.093268
C	-0.542539	-6.174455	0.957223
H	-1.196684	3.210852	-2.316980
H	1.116343	2.898410	-1.818239
H	-1.233531	-0.490130	-3.113766
H	0.479100	-0.738444	-2.787675
H	-0.644073	-0.516196	-1.457135
H	1.127140	1.208082	-4.315317
H	-0.577571	1.431056	-4.709372
H	0.366535	2.781313	-4.087776
H	-1.902882	0.961424	-0.301637
H	2.203460	1.287386	2.004675
H	1.901527	-0.957045	2.486279
H	4.493526	0.114473	-0.762019
H	4.963414	-2.272775	-1.153467
H	3.927607	-4.001672	0.278921
H	0.766590	-3.161827	0.123250
H	1.765491	-5.730195	3.404774
H	-0.917747	-4.780497	-0.625997
H	0.055940	-7.346363	2.652275
H	-1.290638	-6.881203	0.625261

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	1.725587
F2	C18	1.335039
F3	C18	1.333620
F4	C18	1.333134
O5	C17	1.424202
O5	C15	1.343811
O6	C15	1.200893
O7	C23	1.363563
O7	C26	1.365337
N8	C20	1.148433
C9	C11	1.514186
C9	C13	1.509937
C9	C10	1.503600
C9	C12	1.509283
C10	C11	1.521148
C10	H32	1.083580
C10	C14	1.466690
C11	H33	1.083789
C11	C15	1.476631
C12	H35	1.091239
C12	H36	1.086456
C12	H34	1.090796
C13	H38	1.090998
C13	H39	1.090392
C13	H37	1.091271
C14	C16	1.328071
C14	H40	1.080224
C16	C18	1.500316
C17	C19	1.509639
C17	H41	1.094945
C17	C20	1.464233
C19	C22	1.388892
C19	C21	1.386785
C21	H42	1.082449
C21	C23	1.384942
C22	H43	1.082819
C22	C24	1.385937
C23	C25	1.387539
C24	H44	1.081556
C24	C25	1.386000
C25	H45	1.082383
C26	C28	1.389069
C26	C27	1.388960
C27	H46	1.082280
C27	C29	1.387766
C28	H47	1.082077
C28	C30	1.384306
C29	H48	1.082091
C29	C31	1.385387
C30	C31	1.388162
C30	H49	1.082028
C31	H50	1.081362

Total SCF energy

	Value	Units
Total Energy	-1928.16296056	Eh
Nuclear Repulsion	3141.25008134	Eh
Electronic Energy	-5069.41304190	Eh
One Electron Energy	-8889.12268978	Eh
Two Electron Energy	3819.70964788	Eh
Potential Energy	-3849.83645595	Eh
Kinetic Energy	1921.67349539	Eh
Virial Ratio	2.00337699
Dispersion correction	-0.025268598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.64235	-32.40099	0.24136
y	-29.81472	28.76214	-1.05258
z	-13.54656	11.97270	-1.57386
μ [Debye]			4.85158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16296056	Eh
Final Single Point Energy	-1928.18822916
Nuclear Repulsion	3141.25008134	Eh
Dispersion correction	-0.025268598	Eh

Report data

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