Cyfluthrin_beta_CONF77_gas

Title:	Cyfluthrin_beta_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455455
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_CONF77_gas
Cl	-2.712455	5.961709	-0.442228
Cl	-4.673180	5.788307	1.666638
F	2.524555	-3.204600	-2.834958
O	0.504798	0.858347	1.460963
O	0.562267	2.169112	-0.350768
O	0.921137	-3.805427	-0.712998
N	2.777286	-0.365060	3.535303
C	-2.519550	1.464377	-0.301274
C	-2.278263	2.891505	0.095615
C	-1.510704	1.784105	0.786003
C	-2.053066	1.025230	-1.668180
C	-3.774585	0.754340	0.147683
C	-3.254431	3.670850	0.867003
C	-0.061318	1.659018	0.537893
C	-3.504730	4.965381	0.711338
C	1.878956	0.554985	1.261103
C	2.071810	-0.459420	0.161166
C	2.362091	0.042470	2.545296
C	1.450037	-1.700940	0.251294
C	2.841271	-0.152083	-0.948291
C	1.591969	-2.627162	-0.764567
C	3.007979	-1.082100	-1.964174
C	2.382187	-2.305479	-1.865819
C	1.619842	-4.968952	-0.532905
C	0.950934	-6.140167	-0.861715
C	2.905725	-5.009834	-0.014791
C	1.579159	-7.358602	-0.672391
C	3.522993	-6.240310	0.164468
C	2.868885	-7.416961	-0.161648
H	-1.689281	3.460745	-0.614236
H	-1.817892	1.519816	1.791805
H	-2.863214	1.154183	-2.387555
H	-1.197983	1.590625	-2.029757
H	-1.780312	-0.031850	-1.663069
H	-3.633743	-0.326116	0.094370
H	-4.062526	0.990609	1.171515
H	-4.612968	1.013297	-0.500776
H	-3.823561	3.162300	1.635290
H	2.446335	1.462330	1.028867
H	0.842954	-1.961372	1.110071
H	3.306107	0.820681	-1.035090
H	3.604655	-0.854672	-2.836985
H	-0.052838	-6.087387	-1.262211
H	3.427617	-4.102530	0.261029
H	1.055955	-8.269793	-0.930943
H	4.526089	-6.271349	0.568760
H	3.357061	-8.371160	-0.018280

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	1.717872
Cl2	C15	1.719035
F3	C23	1.329631
O4	C14	1.346707
O4	C16	1.421367
O5	C14	1.199488
O6	C21	1.356828
O6	C24	1.369092
N7	C18	1.148295
C8	C12	1.510241
C8	C11	1.509599
C8	C9	1.500811
C8	C10	1.517290
C9	H30	1.083892
C9	C13	1.468102
C9	C10	1.513974
C10	H31	1.084367
C10	C14	1.475779
C11	H34	1.091714
C11	H32	1.091086
C11	H33	1.087003
C12	H35	1.090901
C12	H36	1.089479
C12	H37	1.091075
C13	C15	1.327664
C13	H38	1.082958
C16	C17	1.508665
C16	C18	1.464665
C16	H39	1.095047
C17	C19	1.391437
C17	C20	1.384710
C19	C21	1.382029
C19	H40	1.083454
C20	C22	1.387351
C20	H41	1.081608
C21	C23	1.393083
C22	H42	1.081455
C22	C23	1.377659
C24	C25	1.388272
C24	C26	1.386942
C25	C27	1.383869
C25	H43	1.082008
C26	H44	1.082427
C26	C28	1.388245
C27	C29	1.388401
C27	H45	1.082063
C28	C29	1.385177
C28	H46	1.081951
C29	H47	1.081372

Total SCF energy

	Value	Units
Total Energy	-2149.91411572	Eh
Nuclear Repulsion	2864.73120908	Eh
Electronic Energy	-5014.64532480	Eh
One Electron Energy	-8642.54791059	Eh
Two Electron Energy	3627.90258579	Eh
Potential Energy	-4293.44062816	Eh
Kinetic Energy	2143.52651244	Eh
Virial Ratio	2.00297995
Dispersion correction	-0.023809158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.86843	-5.31814	-0.44971
y	-32.51331	32.09222	-0.42109
z	-4.66066	3.80836	-0.85231
μ [Debye]			2.67310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91411572	Eh
Final Single Point Energy	-2149.93792488
Nuclear Repulsion	2864.73120908	Eh
Dispersion correction	-0.023809158	Eh

Report data

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