Cyhalothrin_gamma_CONF223_gas

Title:	Cyhalothrin_gamma_CONF223_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456163
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_CONF223_gas
Cl	-3.232947	5.081420	-1.817127
F	-5.171220	2.791671	-2.203728
F	-3.797142	1.542952	-3.295662
F	-4.350410	3.476869	-4.065243
O	0.529745	0.966252	1.311051
O	-0.390331	0.365799	-0.640515
O	3.151659	-4.453989	0.839675
N	0.341849	-0.381176	4.333310
C	0.761384	3.139903	-1.556480
C	-0.669497	3.415378	-1.194336
C	0.227046	2.654606	-0.225611
C	1.110815	2.172994	-2.661165
C	1.709780	4.312892	-1.478291
C	-1.797575	2.795501	-1.896389
C	0.063284	1.217858	0.070769
C	-2.920457	3.431384	-2.214216
C	0.576208	-0.384050	1.729934
C	-4.065875	2.801542	-2.950212
C	1.874552	-1.062290	1.344240
C	0.440934	-0.360369	3.189240
C	1.888364	-2.446000	1.251536
C	3.034663	-0.330019	1.138274
C	3.077203	-3.104341	0.963859
C	4.208058	-0.998531	0.822347
C	4.240338	-2.379601	0.740851
C	2.388512	-5.252335	1.648885
C	1.725306	-6.317119	1.059660
C	2.318207	-5.044174	3.020735
C	0.987791	-7.183175	1.853287
C	1.569222	-5.911463	3.799951
C	0.902495	-6.982678	3.222484
H	-0.862955	4.427545	-0.860060
H	0.538838	3.233717	0.635518
H	2.118199	1.781573	-2.511872
H	0.441983	1.321656	-2.741272
H	1.099585	2.697303	-3.617620
H	2.730308	3.973615	-1.293536
H	1.707108	4.869167	-2.416735
H	1.440160	5.006866	-0.681685
H	-1.717122	1.756366	-2.184017
H	-0.268300	-0.947913	1.319053
H	0.976879	-3.011768	1.405610
H	3.034839	0.747400	1.225630
H	5.116578	-0.435854	0.654754
H	5.158128	-2.902955	0.508132
H	1.794152	-6.464629	-0.010044
H	2.842784	-4.215760	3.479517
H	0.472076	-8.015899	1.393789
H	1.513581	-5.748950	4.868057
H	0.322676	-7.657594	3.837202

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	1.725673
F2	C18	1.333838
F3	C18	1.332517
F4	C18	1.334287
O5	C15	1.348774
O5	C17	1.414545
O6	C15	1.199040
O7	C23	1.357393
O7	C26	1.369150
N8	C20	1.148541
C9	C11	1.514015
C9	C10	1.501484
C9	C12	1.509087
C9	C13	1.510454
C10	C11	1.523480
C10	H32	1.083351
C10	C14	1.466181
C11	H33	1.083571
C11	C15	1.476111
C12	H36	1.090794
C12	H34	1.091018
C12	H35	1.085601
C13	H37	1.091201
C13	H38	1.090929
C13	H39	1.090356
C14	C16	1.328994
C14	H40	1.081205
C16	C18	1.500124
C17	C20	1.465754
C17	H41	1.095426
C17	C19	1.514750
C19	C22	1.387264
C19	C21	1.386881
C21	C23	1.389068
C21	H42	1.083807
C22	H43	1.080955
C22	C24	1.386930
C23	C25	1.388475
C24	H44	1.081712
C24	C25	1.383849
C25	H45	1.081848
C26	C28	1.389333
C26	C27	1.385927
C27	C29	1.387020
C27	H46	1.082019
C28	H47	1.082558
C28	C30	1.385766
C29	C31	1.386425
C29	H48	1.081910
C30	H49	1.081830
C30	C31	1.387622
C31	H50	1.081471

Total SCF energy

	Value	Units
Total Energy	-1928.16311218	Eh
Nuclear Repulsion	3055.92906793	Eh
Electronic Energy	-4984.09218011	Eh
One Electron Energy	-8718.59297491	Eh
Two Electron Energy	3734.50079480	Eh
Potential Energy	-3849.82642014	Eh
Kinetic Energy	1921.66330796	Eh
Virial Ratio	2.00338238
Dispersion correction	-0.024374319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.35218	-41.71908	1.63310
y	-23.14845	23.21534	0.06690
z	14.72044	-15.25736	-0.53692
μ [Debye]			4.37290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16311218	Eh
Final Single Point Energy	-1928.1874865
Nuclear Repulsion	3055.92906793	Eh
Dispersion correction	-0.024374319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License