Cyfluthrin_beta_CONF22_gas

Title:	Cyfluthrin_beta_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455386
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_CONF22_gas
Cl	-1.885981	-0.749909	-0.554832
Cl	-4.534309	-0.322401	-1.625875
F	3.487866	-3.252760	0.421275
O	1.275759	2.553139	-0.671993
O	0.758266	2.026356	1.437859
O	1.548614	-2.436790	-1.317534
N	3.712716	3.819721	1.344965
C	-1.910978	3.536921	0.783120
C	-2.131404	2.072329	0.626997
C	-0.959499	2.726406	-0.082285
C	-1.472131	4.066481	2.126612
C	-2.797244	4.497469	0.026447
C	-3.244785	1.522676	-0.175383
C	0.407093	2.392491	0.353446
C	-3.222221	0.311813	-0.717914
C	2.628241	2.225186	-0.422075
C	2.850552	0.754558	-0.135525
C	3.208649	3.104709	0.600874
C	2.084770	-0.180470	-0.823304
C	3.828557	0.321936	0.745768
C	2.292344	-1.533129	-0.629417
C	4.055561	-1.033974	0.931723
C	3.290745	-1.949222	0.243858
C	0.615459	-3.173446	-0.640964
C	0.215037	-2.893079	0.657894
C	0.042256	-4.225161	-1.344235
C	-0.762327	-3.682387	1.249387
C	-0.932881	-4.998545	-0.740367
C	-1.339821	-4.735275	0.561054
H	-1.836594	1.465571	1.479098
H	-1.068193	2.875568	-1.150162
H	-0.880883	3.353508	2.694703
H	-0.879739	4.975256	2.010533
H	-2.351951	4.319416	2.720471
H	-3.058348	4.139317	-0.969684
H	-3.725456	4.676472	0.572770
H	-2.296295	5.458728	-0.093719
H	-4.136315	2.120676	-0.320460
H	3.131906	2.478071	-1.360136
H	1.305555	0.120261	-1.512473
H	4.421109	1.032919	1.305767
H	4.818490	-1.379899	1.615776
H	0.638318	-2.065125	1.211672
H	0.364436	-4.427358	-2.357119
H	-1.073635	-3.459499	2.261237
H	-1.375643	-5.817133	-1.292152
H	-2.100781	-5.343857	1.029791

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	1.714464
Cl2	C15	1.717031
F3	C23	1.330242
O4	C14	1.353482
O4	C16	1.413938
O5	C14	1.197217
O6	C24	1.367913
O6	C21	1.357661
N7	C18	1.148476
C8	C11	1.509302
C8	C10	1.520254
C8	C12	1.510190
C8	C9	1.489292
C9	C13	1.478360
C9	H30	1.086805
C9	C10	1.517979
C10	H31	1.083709
C10	C14	1.472730
C11	H33	1.090997
C11	H32	1.086569
C11	H34	1.091205
C12	H36	1.091828
C12	H37	1.090600
C12	H35	1.090287
C13	H38	1.083271
C13	C15	1.327041
C16	H39	1.094343
C16	C17	1.514688
C16	C18	1.468625
C17	C19	1.390590
C17	C20	1.385761
C19	H40	1.082852
C19	C21	1.382160
C20	H41	1.081764
C20	C22	1.387300
C21	C23	1.390161
C22	C23	1.376874
C22	H42	1.081505
C24	C26	1.388977
C24	C25	1.387795
C25	C27	1.388565
C25	H43	1.082287
C26	H44	1.081951
C26	C28	1.383355
C27	H45	1.081865
C27	C29	1.384151
C28	H46	1.081939
C28	C29	1.388743
C29	H47	1.081271

Total SCF energy

	Value	Units
Total Energy	-2149.90932230	Eh
Nuclear Repulsion	3113.82109470	Eh
Electronic Energy	-5263.73041701	Eh
One Electron Energy	-9141.34618737	Eh
Two Electron Energy	3877.61577037	Eh
Potential Energy	-4293.45419198	Eh
Kinetic Energy	2143.54486967	Eh
Virial Ratio	2.00296912
Dispersion correction	-0.027956295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.59729	3.58587	-1.01143
y	18.37198	-18.09631	0.27568
z	10.29576	-10.90297	-0.60721
μ [Debye]			3.07934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9093223	Eh
Final Single Point Energy	-2149.9372786
Nuclear Repulsion	3113.8210947	Eh
Dispersion correction	-0.027956295	Eh

Report data

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