lactofen_CONF5_gas

Title:	lactofen_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363362
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H15ClF3NO7
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
lactofen_CONF5_gas
Cl	-0.416042	2.391771	2.585761
F	-4.343203	-0.695074	0.416175
F	-5.391575	1.088388	0.991398
F	-5.197547	0.579304	-1.093875
O	1.974876	-1.780544	0.515013
O	0.396865	3.245372	-0.107418
O	-0.733684	-3.957474	-0.186010
O	2.207151	-1.676156	-1.717387
O	-0.599310	-1.723588	-0.164043
O	4.838688	-1.104918	-0.321707
O	6.024885	0.666615	-0.521013
N	4.970424	0.092696	-0.411348
C	2.521367	0.281518	-0.406452
C	1.334168	-3.041011	0.434279
C	1.482219	2.435633	-0.192584
C	3.762128	0.896206	-0.367700
C	1.378329	1.058143	-0.313694
C	2.730457	3.049929	-0.165569
C	2.269827	-1.178549	-0.633933
C	-0.828910	2.649779	-0.060237
C	3.867994	2.276603	-0.252447
C	-3.272315	1.350146	0.014639
C	1.402124	-3.676730	1.812509
C	-1.332533	2.182606	1.150612
C	-1.561571	2.488230	-1.220820
C	-0.105002	-2.806425	-0.014615
C	-2.552430	1.533970	1.188201
C	-2.785417	1.840192	-1.186670
C	-4.558367	0.582175	0.076953
C	-2.101087	-3.919896	-0.620808
C	-2.210864	-3.746828	-2.119635
H	1.830971	-3.685658	-0.296965
H	0.416287	0.564660	-0.340858
H	2.801643	4.124493	-0.068757
H	4.841501	2.743366	-0.222522
H	0.942061	-4.662304	1.798627
H	0.894754	-3.066483	2.559193
H	2.441901	-3.793040	2.114282
H	-1.160479	2.857342	-2.155205
H	-2.921208	1.163124	2.135125
H	-3.338043	1.710035	-2.105480
H	-2.641478	-3.131358	-0.095072
H	-2.511934	-4.879674	-0.310627
H	-3.258788	-3.813750	-2.413505
H	-1.665085	-4.526055	-2.650648
H	-1.835705	-2.777187	-2.442120

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	C24	1.715622
F2	C29	1.338929
F3	C29	1.336674
F4	C29	1.333941
O5	C14	1.416263
O5	C19	1.330215
O6	C15	1.356806
O6	C20	1.363628
O7	C26	1.322698
O7	C30	1.435358
O8	C19	1.193907
O9	C26	1.199669
O10	N12	1.208168
O11	N12	1.205528
N12	C16	1.451727
C13	C16	1.385219
C13	C17	1.385022
C13	C19	1.498938
C14	C26	1.525695
C14	C23	1.519301
C14	H32	1.094121
C15	C18	1.391470
C15	C17	1.386701
C16	C21	1.389240
C17	H33	1.081567
C18	H34	1.081262
C18	C21	1.378249
C20	C25	1.381971
C20	C24	1.392136
C21	H35	1.080037
C22	C29	1.499197
C22	C27	1.388983
C22	C28	1.385770
C23	H38	1.088913
C23	H37	1.089662
C23	H36	1.087753
C24	C27	1.382133
C25	H39	1.081755
C25	C28	1.385250
C27	H40	1.081753
C28	H41	1.080069
C30	H43	1.089120
C30	H42	1.090969
C30	C31	1.512774
C31	H46	1.088552
C31	H45	1.089516
C31	H44	1.090405

Total SCF energy

	Value	Units
Total Energy	-2074.24295524	Eh
Nuclear Repulsion	3451.50931537	Eh
Electronic Energy	-5525.75227061	Eh
One Electron Energy	-9716.42274978	Eh
Two Electron Energy	4190.67047918	Eh
Potential Energy	-4141.85877939	Eh
Kinetic Energy	2067.61582415	Eh
Virial Ratio	2.00320520
Dispersion correction	-0.025761621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.11229	-11.64534	-1.53305
y	-24.78829	24.88382	0.09553
z	-8.29464	8.56030	0.26566
μ [Debye]			3.96222

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24295524	Eh
Final Single Point Energy	-2074.26871686
Nuclear Repulsion	3451.50931537	Eh
Dispersion correction	-0.025761621	Eh

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