Cyfluthrin_beta_CONF20_gas

Title:	Cyfluthrin_beta_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455381
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_CONF20_gas
Cl	-1.774331	-0.332241	2.445179
Cl	-4.442261	-0.894681	1.505802
F	3.371790	-3.145392	1.472392
O	0.951322	2.178186	-0.435508
O	0.486537	1.841598	-2.603190
O	1.939944	-2.930920	-0.768670
N	3.610416	3.925059	0.462894
C	-1.891512	3.342989	-0.263145
C	-1.798378	1.956115	0.298435
C	-1.304485	2.235782	-1.112894
C	-1.021000	4.416789	0.345925
C	-3.225451	3.877590	-0.730613
C	-2.962371	1.082906	0.483662
C	0.116325	2.075526	-1.486478
C	-3.042528	0.094055	1.365955
C	2.339459	1.932408	-0.648057
C	2.699872	0.586769	-0.066187
C	3.054405	3.045261	-0.022214
C	2.191354	-0.538136	-0.708351
C	3.455068	0.440341	1.086726
C	2.401453	-1.801873	-0.184684
C	3.699340	-0.826484	1.598806
C	3.163779	-1.930530	0.972952
C	0.658659	-2.963750	-1.252776
C	0.448210	-3.675917	-2.423089
C	-0.401509	-2.363512	-0.586516
C	-0.837452	-3.791282	-2.928251
C	-1.680985	-2.483152	-1.107100
C	-1.905645	-3.193977	-2.276660
H	-1.011407	1.821981	1.030091
H	-1.946323	1.900348	-1.919545
H	-1.575888	4.929626	1.132862
H	-0.105831	4.034981	0.789781
H	-0.747639	5.162558	-0.402115
H	-3.825561	3.138806	-1.260436
H	-3.811271	4.239443	0.115698
H	-3.075267	4.714914	-1.413070
H	-3.828371	1.234837	-0.148415
H	2.562572	1.949688	-1.719475
H	1.620535	-0.438181	-1.623983
H	3.862686	1.302737	1.597236
H	4.288981	-0.957140	2.496029
H	1.287146	-4.138560	-2.925298
H	-0.243780	-1.818155	0.334980
H	-1.000713	-4.348765	-3.840857
H	-2.509369	-2.028222	-0.581049
H	-2.907121	-3.286454	-2.674098

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	1.718946
Cl2	C15	1.719421
F3	C23	1.329887
O4	C16	1.425661
O4	C14	1.346216
O5	C14	1.199510
O6	C21	1.352323
O6	C24	1.370083
N7	C18	1.148269
C8	C9	1.499155
C8	C11	1.510564
C8	C10	1.514127
C8	C12	1.511197
C9	H30	1.082883
C9	C10	1.521182
C9	C13	1.466862
C10	H31	1.084047
C10	C14	1.477819
C11	H34	1.091083
C11	H32	1.090950
C11	H33	1.086425
C12	H37	1.090603
C12	H35	1.089333
C12	H36	1.091038
C13	C15	1.327664
C13	H38	1.082848
C16	C17	1.509707
C16	H39	1.094539
C16	C18	1.463308
C17	C20	1.385991
C17	C19	1.391537
C19	H40	1.083608
C19	C21	1.383980
C20	H41	1.081896
C20	C22	1.388071
C21	C23	1.392054
C22	H42	1.081553
C22	C23	1.377475
C24	C26	1.388576
C24	C25	1.386039
C25	H43	1.081696
C25	C27	1.386155
C26	H44	1.082334
C26	C28	1.386499
C27	H45	1.081800
C27	C29	1.386499
C28	H46	1.081624
C28	C29	1.386944
C29	H47	1.081417

Total SCF energy

	Value	Units
Total Energy	-2149.91103705	Eh
Nuclear Repulsion	3105.38700261	Eh
Electronic Energy	-5255.29803966	Eh
One Electron Energy	-9123.49197686	Eh
Two Electron Energy	3868.19393720	Eh
Potential Energy	-4293.43770521	Eh
Kinetic Energy	2143.52666816	Eh
Virial Ratio	2.00297844
Dispersion correction	-0.028240043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.41891	5.13780	-1.28111
y	20.78535	-20.53374	0.25161
z	-16.64306	16.35139	-0.29166
μ [Debye]			3.40034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91103705	Eh
Final Single Point Energy	-2149.93927709
Nuclear Repulsion	3105.38700261	Eh
Dispersion correction	-0.028240043	Eh

Report data

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