lactofen_CONF100_gas

Title:	lactofen_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363480
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_CONF100_gas
Cl	-0.794158	1.569875	-2.592618
F	-5.794948	1.866959	1.113467
F	-5.681579	1.013374	-0.860034
F	-5.070079	-0.140303	0.849822
O	2.561484	-2.031388	-0.259303
O	0.191642	3.050983	-0.233966
O	0.028396	-2.627543	-0.464425
O	1.686456	-1.597501	1.761365
O	0.276042	-4.573838	0.624275
O	5.850580	0.528541	-0.226182
O	4.822114	-0.919570	0.971617
N	4.860322	0.079764	0.294628
C	2.401632	0.195963	0.384751
C	2.230559	-3.415468	-0.155791
C	1.287971	2.263801	-0.116438
C	3.615864	0.808216	0.114360
C	1.233901	0.935101	0.276098
C	2.508825	2.867946	-0.396839
C	2.215566	-1.244771	0.747510
C	-1.053937	2.522797	-0.087812
C	3.671321	2.138019	-0.278561
C	-3.657314	1.603735	0.172965
C	3.094067	-4.178682	0.828539
C	-1.658758	1.832099	-1.133812
C	-1.748796	2.731497	1.091215
C	0.735580	-3.609463	0.084690
C	-2.959216	1.374967	-1.004162
C	-3.049271	2.276963	1.223438
C	-5.059214	1.088036	0.318104
C	-1.392836	-2.647225	-0.301143
C	-1.819808	-2.078230	1.034492
H	2.430930	-3.791995	-1.163775
H	0.289444	0.455001	0.494752
H	2.538219	3.906143	-0.697397
H	4.624598	2.603574	-0.481431
H	2.937573	-5.247493	0.694745
H	2.865465	-3.930352	1.861446
H	4.145241	-3.965357	0.639462
H	-1.268465	3.267487	1.898706
H	-3.416385	0.856754	-1.835713
H	-3.580891	2.460547	2.146492
H	-1.774279	-3.660935	-0.432589
H	-1.770241	-2.034741	-1.119838
H	-1.468286	-2.689137	1.863663
H	-2.908017	-2.037513	1.080682
H	-1.446893	-1.063430	1.175588

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	1.715928
F2	C29	1.334402
F3	C29	1.334512
F4	C29	1.338529
O5	C14	1.426851
O5	C19	1.323668
O6	C20	1.360812
O6	C15	1.354771
O7	C30	1.430716
O7	C26	1.328835
O8	C19	1.196778
O9	C26	1.196807
O10	N12	1.205510
O11	N12	1.207660
N12	C16	1.453208
C13	C16	1.386479
C13	C17	1.386263
C13	C19	1.497307
C14	H32	1.094510
C14	C26	1.526574
C14	C23	1.515601
C15	C17	1.386525
C15	C18	1.390719
C16	C21	1.387746
C17	H33	1.081806
C18	C21	1.377745
C18	H34	1.081227
C20	C24	1.391757
C20	C25	1.384373
C21	H35	1.080109
C22	C29	1.500778
C22	C28	1.387965
C22	C27	1.387553
C23	H36	1.088461
C23	H37	1.086657
C23	H38	1.089139
C24	C27	1.384547
C25	C28	1.383951
C25	H39	1.081686
C27	H40	1.081215
C28	H41	1.080903
C30	C31	1.513268
C30	H42	1.091048
C30	H43	1.089877
C31	H46	1.090318
C31	H44	1.088255
C31	H45	1.089950

Total SCF energy

	Value	Units
Total Energy	-2074.23849293	Eh
Nuclear Repulsion	3455.18563401	Eh
Electronic Energy	-5529.42412693	Eh
One Electron Energy	-9722.74367404	Eh
Two Electron Energy	4193.31954710	Eh
Potential Energy	-4141.85112799	Eh
Kinetic Energy	2067.61263507	Eh
Virial Ratio	2.00320459
Dispersion correction	-0.028345638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.11468	-20.07146	-0.95678
y	-19.34492	20.88316	1.53824
z	8.06834	-8.70860	-0.64026
μ [Debye]			4.88364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.23849293	Eh
Final Single Point Energy	-2074.26683857
Nuclear Repulsion	3455.18563401	Eh
Dispersion correction	-0.028345638	Eh

Report data

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