Cyfluthrin_beta_CONF332_gas

Title:	Cyfluthrin_beta_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455417
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_CONF332_gas
Cl	-1.190951	4.954039	-0.165604
Cl	-3.820419	6.117025	0.082284
F	2.173845	-4.619022	0.651704
O	0.490807	1.384988	1.104682
O	-0.002835	1.004678	-1.042140
O	2.728873	-3.153131	-1.598131
N	3.258125	1.961177	2.802800
C	-2.951480	0.982353	0.070621
C	-2.643480	2.276989	-0.601678
C	-1.704398	1.762009	0.461837
C	-2.849413	-0.295417	-0.726159
C	-4.036076	0.947653	1.120495
C	-3.431922	3.503930	-0.353746
C	-0.350880	1.339984	0.057138
C	-2.887618	4.699124	-0.167270
C	1.827717	0.964090	0.856523
C	1.942486	-0.539184	0.810898
C	2.619978	1.528483	1.951704
C	2.254375	-1.173154	-0.383805
C	1.691816	-1.294080	1.949121
C	2.344115	-2.553513	-0.443667
C	1.763235	-2.675866	1.897139
C	2.092375	-3.292559	0.707191
C	1.867318	-4.005103	-2.234978
C	0.489500	-3.932071	-2.092612
C	2.442213	-4.938909	-3.085412
C	-0.310970	-4.813691	-2.805519
C	1.629297	-5.806766	-3.794268
C	0.249226	-5.753619	-3.655568
H	-2.252317	2.188704	-1.612727
H	-1.753079	2.245740	1.430586
H	-3.809081	-0.507247	-1.200931
H	-2.095704	-0.248764	-1.508280
H	-2.611131	-1.139353	-0.076073
H	-4.086712	1.867645	1.703877
H	-5.013190	0.792793	0.658502
H	-3.867074	0.125034	1.816836
H	-4.513619	3.438958	-0.356161
H	2.197902	1.392397	-0.080555
H	2.431827	-0.601089	-1.285179
H	1.451453	-0.810163	2.887177
H	1.581366	-3.278154	2.776880
H	0.034222	-3.191677	-1.446902
H	3.518909	-4.979130	-3.183678
H	-1.385703	-4.757077	-2.693890
H	2.080959	-6.535318	-4.454563
H	-0.382066	-6.436962	-4.207003

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	1.715711
Cl2	C15	1.715470
F3	C23	1.330120
O4	C16	1.423400
O4	C14	1.344549
O5	C14	1.200824
O6	C24	1.368834
O6	C21	1.356601
N7	C18	1.148399
C8	C11	1.509295
C8	C12	1.509897
C8	C10	1.521883
C8	C9	1.490950
C9	H30	1.087669
C9	C13	1.479356
C9	C10	1.509352
C10	H31	1.083900
C10	C14	1.474414
C11	H34	1.091613
C11	H33	1.087183
C11	H32	1.091441
C12	H37	1.090942
C12	H36	1.091866
C12	H35	1.090543
C13	C15	1.326472
C13	H38	1.083649
C16	C18	1.464800
C16	H39	1.094805
C16	C17	1.508339
C17	C19	1.387987
C17	C20	1.388616
C19	H40	1.082230
C19	C21	1.384568
C20	C22	1.384607
C20	H41	1.082543
C21	C23	1.390696
C22	C23	1.380080
C22	H42	1.081560
C24	C25	1.387078
C24	C26	1.387709
C25	H43	1.082775
C25	C27	1.387891
C26	H44	1.081919
C26	C28	1.384372
C27	H45	1.081997
C27	C29	1.385593
C28	H46	1.082024
C28	C29	1.388041
C29	H47	1.081466

Total SCF energy

	Value	Units
Total Energy	-2149.91214322	Eh
Nuclear Repulsion	2935.33288150	Eh
Electronic Energy	-5085.24502472	Eh
One Electron Energy	-8783.83449345	Eh
Two Electron Energy	3698.58946873	Eh
Potential Energy	-4293.44681113	Eh
Kinetic Energy	2143.53466790	Eh
Virial Ratio	2.00297521
Dispersion correction	-0.024982433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.53162	9.80855	-1.72308
y	-30.43583	29.54315	-0.89267
z	-7.21090	6.75737	-0.45353
μ [Debye]			5.06548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91214322	Eh
Final Single Point Energy	-2149.93712566
Nuclear Repulsion	2935.3328815	Eh
Dispersion correction	-0.024982433	Eh

Report data

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