Cyfluthrin_beta_CONF128_gas

Title:	Cyfluthrin_beta_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455344
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF128_gas
Cl	-2.339826	6.264327	0.654621
Cl	-4.654791	5.619381	2.249295
F	2.716774	-2.998321	-3.210128
O	0.175172	0.537427	1.269590
O	0.647062	2.223451	-0.124646
O	1.000577	-3.951642	-1.325366
N	1.956586	-1.165126	3.477942
C	-2.424112	1.986167	-0.749515
C	-2.175339	3.157567	0.152893
C	-1.619610	1.795394	0.522197
C	-1.747226	1.981745	-2.099106
C	-3.781152	1.322776	-0.771248
C	-3.230193	3.744454	0.988885
C	-0.159883	1.583083	0.491165
C	-3.379336	5.036584	1.254819
C	1.545792	0.156415	1.262127
C	1.875674	-0.694180	0.062078
C	1.759440	-0.579086	2.510294
C	1.315119	-1.961478	-0.064128
C	2.709911	-0.207454	-0.931688
C	1.589148	-2.738470	-1.173148
C	3.000679	-0.984297	-2.043653
C	2.441540	-2.239263	-2.154151
C	1.732675	-5.082967	-1.085096
C	2.969774	-5.072779	-0.457775
C	1.150931	-6.280333	-1.480770
C	3.625597	-6.276114	-0.235643
C	1.816887	-7.470715	-1.248080
C	3.059181	-7.477246	-0.627915
H	-1.430610	3.855512	-0.212077
H	-2.130643	1.257378	1.312467
H	-2.403229	2.450960	-2.833758
H	-0.803330	2.520138	-2.106391
H	-1.554252	0.960620	-2.432857
H	-3.695695	0.307661	-1.160985
H	-4.242895	1.250930	0.212676
H	-4.465282	1.872436	-1.419412
H	-3.955387	3.077863	1.438725
H	2.191816	1.039949	1.278663
H	0.661582	-2.362720	0.701584
H	3.130790	0.785401	-0.849500
H	3.651566	-0.617668	-2.825590
H	3.425267	-4.148015	-0.129055
H	0.184140	-6.269955	-1.966415
H	4.589618	-6.265649	0.255362
H	1.360251	-8.401363	-1.557942
H	3.576682	-8.409794	-0.449783

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	C15	1.717024
Cl2	C15	1.719134
F3	C23	1.329289
O4	C14	1.345958
O4	C16	1.422612
O5	C14	1.200189
O6	C21	1.356972
O6	C24	1.368793
N7	C18	1.148326
C8	C11	1.509831
C8	C9	1.499469
C8	C12	1.510668
C8	C10	1.516862
C9	C13	1.468345
C9	H30	1.083952
C9	C10	1.516818
C10	C14	1.475412
C10	H31	1.084040
C11	H32	1.090970
C11	H33	1.086674
C11	H34	1.091478
C12	H36	1.089254
C12	H35	1.090714
C12	H37	1.090998
C13	C15	1.327616
C13	H38	1.082869
C16	C17	1.507465
C16	C18	1.464421
C16	H39	1.094647
C17	C19	1.391472
C17	C20	1.385794
C19	C21	1.381569
C19	H40	1.083707
C20	C22	1.387262
C20	H41	1.081506
C21	C23	1.392173
C22	H42	1.081432
C22	C23	1.378327
C24	C26	1.388765
C24	C25	1.387101
C25	H43	1.081998
C25	C27	1.388330
C26	C28	1.383709
C26	H44	1.081963
C27	C29	1.384710
C27	H45	1.081911
C28	C29	1.388503
C28	H46	1.081960
C29	H47	1.081288

Total SCF energy

	Value	Units
Total Energy	-2149.91441747	Eh
Nuclear Repulsion	2846.36399512	Eh
Electronic Energy	-4996.27841259	Eh
One Electron Energy	-8605.79623829	Eh
Two Electron Energy	3609.51782571	Eh
Potential Energy	-4293.44354352	Eh
Kinetic Energy	2143.52912605	Eh
Virial Ratio	2.00297887
Dispersion correction	-0.023427195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.01547	-5.34438	-0.32890
y	-29.10857	28.99269	-0.11588
z	-12.25980	11.17470	-1.08510
μ [Debye]			2.89703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91441747	Eh
Final Single Point Energy	-2149.93784467
Nuclear Repulsion	2846.36399512	Eh
Dispersion correction	-0.023427195	Eh

Report data

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