Cyfluthrin_beta_CONF10_gas

Title:	Cyfluthrin_beta_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455330
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_CONF10_gas
Cl	-3.288412	-0.128845	2.427735
Cl	-4.793135	-0.979468	0.120444
F	3.909198	-3.159386	0.952088
O	1.455712	2.144320	-1.295427
O	1.113063	2.137512	0.912938
O	2.225327	-2.873096	-1.142962
N	3.950088	3.960707	0.180590
C	-1.720711	3.211533	0.027126
C	-1.795840	1.764820	0.417438
C	-0.754860	2.216398	-0.586535
C	-1.249654	4.197948	1.067489
C	-2.757811	3.785684	-0.908688
C	-2.878880	0.881245	-0.033712
C	0.668272	2.162328	-0.198076
C	-3.565489	0.051549	0.741591
C	2.844997	1.957138	-1.082338
C	3.160283	0.601057	-0.488949
C	3.436137	3.073951	-0.337262
C	2.560088	-0.506560	-1.073294
C	4.025703	0.426835	0.580148
C	2.802917	-1.778890	-0.585370
C	4.296355	-0.846567	1.056953
C	3.677822	-1.937275	0.481295
C	0.864116	-2.997131	-1.065459
C	0.255384	-3.772798	-2.042032
C	0.110634	-2.411259	-0.056588
C	-1.116847	-3.961246	-2.005990
C	-1.262099	-2.610328	-0.035448
C	-1.884072	-3.378167	-1.007186
H	-1.398225	1.546160	1.402035
H	-0.943175	1.974970	-1.626798
H	-2.107460	4.569393	1.630019
H	-0.548376	3.768032	1.777763
H	-0.766610	5.055893	0.596681
H	-2.380642	4.695868	-1.376603
H	-3.040327	3.102865	-1.709241
H	-3.664556	4.044359	-0.359833
H	-3.143764	0.887321	-1.083769
H	3.267924	2.009579	-2.089701
H	1.880921	-0.396849	-1.910584
H	4.490047	1.278765	1.058041
H	4.967303	-0.992630	1.892590
H	0.859236	-4.225413	-2.817628
H	0.576987	-1.811342	0.714218
H	-1.587964	-4.566592	-2.769191
H	-1.843161	-2.165835	0.760743
H	-2.955478	-3.521575	-0.981760

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	1.718254
Cl2	C15	1.719283
F3	C23	1.329938
O4	C16	1.417941
O4	C14	1.350765
O5	C14	1.196999
O6	C24	1.369046
O6	C21	1.357131
N7	C18	1.148326
C8	C11	1.509061
C8	C9	1.500322
C8	C10	1.516490
C8	C12	1.510289
C9	H30	1.084132
C9	C10	1.515099
C9	C13	1.468747
C10	H31	1.084388
C10	C14	1.476187
C11	H33	1.086788
C11	H34	1.091358
C11	H32	1.090982
C12	H37	1.091028
C12	H35	1.090704
C12	H36	1.089469
C13	C15	1.326997
C13	H38	1.082968
C16	C18	1.466921
C16	H39	1.093800
C16	C17	1.513430
C17	C19	1.388708
C17	C20	1.386461
C19	H40	1.083678
C19	C21	1.384146
C20	H41	1.081565
C20	C22	1.386416
C21	C23	1.388639
C22	H42	1.081571
C22	C23	1.379713
C24	C26	1.388813
C24	C25	1.387771
C25	H43	1.082149
C25	C27	1.385579
C26	H44	1.082371
C26	C28	1.387253
C27	C29	1.387885
C27	H45	1.082068
C28	H46	1.081262
C28	C29	1.385894
C29	H47	1.081260

Total SCF energy

	Value	Units
Total Energy	-2149.91080286	Eh
Nuclear Repulsion	3075.77786599	Eh
Electronic Energy	-5225.68866886	Eh
One Electron Energy	-9064.69743554	Eh
Two Electron Energy	3839.00876669	Eh
Potential Energy	-4293.44494261	Eh
Kinetic Energy	2143.53413975	Eh
Virial Ratio	2.00297484
Dispersion correction	-0.027882864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36579	0.39193	-0.97386
y	18.90125	-18.72728	0.17397
z	-10.60380	9.41247	-1.19133
μ [Debye]			3.93603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91080286	Eh
Final Single Point Energy	-2149.93868573
Nuclear Repulsion	3075.77786599	Eh
Dispersion correction	-0.027882864	Eh

Report data

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