Cyfluthrin_CONF74_gas

Title:	Cyfluthrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455010
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_CONF74_gas
Cl	-3.007268	5.455823	-1.681184
Cl	-5.596661	4.185940	-1.636696
F	4.903589	-1.961423	2.373542
O	0.053040	0.165698	-0.979265
O	0.764652	2.246738	-0.563742
O	2.753429	-3.417334	1.870646
N	0.924542	-2.025138	-3.310336
C	-1.719324	2.351436	1.338128
C	-2.079120	2.975131	0.023959
C	-1.454241	1.589203	0.055146
C	-2.804922	1.787610	2.224850
C	-0.587812	2.968709	2.123586
C	-3.467622	3.114955	-0.430913
C	-0.099461	1.415607	-0.504638
C	-3.948742	4.120663	-1.151946
C	1.326205	-0.154606	-1.529546
C	2.290046	-0.627021	-0.471042
C	1.080788	-1.200277	-2.526383
C	2.043926	-1.823719	0.194460
C	3.401801	0.133084	-0.149595
C	2.924605	-2.280207	1.160194
C	4.287391	-0.314184	0.821235
C	4.049640	-1.511857	1.456999
C	2.062518	-4.461176	1.310536
C	1.033631	-5.023281	2.047445
C	2.408400	-4.970687	0.066368
C	0.344700	-6.111530	1.532024
C	1.704455	-6.050357	-0.441346
C	0.671254	-6.623814	0.286119
H	-1.402451	3.756616	-0.301926
H	-2.121924	0.756020	-0.131055
H	-2.376507	1.086669	2.942159
H	-3.290595	2.585427	2.788501
H	-3.577643	1.251327	1.675612
H	-0.097758	2.220889	2.749058
H	0.169878	3.426816	1.494449
H	-0.985998	3.740994	2.783376
H	-4.171416	2.334933	-0.169239
H	1.747414	0.710973	-2.049835
H	1.169654	-2.414401	-0.052557
H	3.582603	1.075514	-0.648170
H	5.166267	0.260271	1.080713
H	0.783647	-4.613716	3.017131
H	3.217690	-4.530894	-0.502072
H	-0.457193	-6.553804	2.107618
H	1.968976	-6.445557	-1.412743
H	0.126654	-7.467018	-0.115981

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	1.717300
Cl2	C15	1.718977
F3	C23	1.330936
O4	C14	1.345660
O4	C16	1.423500
O5	C14	1.200401
O6	C24	1.371382
O6	C21	1.351703
N7	C18	1.148647
C8	C9	1.498496
C8	C12	1.509400
C8	C10	1.515688
C8	C11	1.510860
C9	C13	1.467786
C9	H30	1.083882
C9	C10	1.520606
C10	C14	1.476117
C10	H31	1.083820
C11	H32	1.090592
C11	H34	1.089201
C11	H33	1.090914
C12	H37	1.091008
C12	H36	1.086172
C12	H35	1.091148
C13	H38	1.082697
C13	C15	1.327710
C16	C17	1.507513
C16	H39	1.094232
C16	C18	1.465381
C17	C20	1.384589
C17	C19	1.391242
C19	C21	1.384420
C19	H40	1.083639
C20	C22	1.388103
C20	H41	1.081407
C21	C23	1.394331
C22	C23	1.376642
C22	H42	1.081550
C24	C26	1.388233
C24	C25	1.384776
C25	H43	1.081909
C25	C27	1.387289
C26	C28	1.385280
C26	H44	1.082355
C27	C29	1.386128
C27	H45	1.081641
C28	C29	1.387646
C28	H46	1.081557
C29	H47	1.081326

Total SCF energy

	Value	Units
Total Energy	-2149.91441410	Eh
Nuclear Repulsion	2867.62801415	Eh
Electronic Energy	-5017.54242824	Eh
One Electron Energy	-8648.48819299	Eh
Two Electron Energy	3630.94576475	Eh
Potential Energy	-4293.44146474	Eh
Kinetic Energy	2143.52705064	Eh
Virial Ratio	2.00297984
Dispersion correction	-0.023330074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.95215	-6.27384	-0.32169
y	-19.50497	19.52008	0.01512
z	16.82806	-15.72002	1.10805
μ [Debye]			2.93298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9144141	Eh
Final Single Point Energy	-2149.93774417
Nuclear Repulsion	2867.62801415	Eh
Dispersion correction	-0.023330074	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License