lactofen_CONF389_gas

Title:	lactofen_CONF389_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363373
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_CONF389_gas
Cl	-0.962272	1.330827	2.449011
F	-5.298665	0.192961	-0.294599
F	-5.840337	2.275185	-0.279327
F	-5.249129	1.333200	-2.119922
O	2.793881	-2.245728	-0.138385
O	0.303120	2.924802	0.318567
O	0.678521	-3.368471	0.868997
O	1.277051	-1.776954	-1.718477
O	0.913693	-5.250453	-0.329969
O	4.716287	-0.980853	-1.600302
O	5.800556	0.070479	-0.078537
N	4.797244	-0.185476	-0.696294
C	2.334289	-0.001374	-0.548390
C	2.665357	-3.639101	-0.391698
C	1.350771	2.094652	0.095569
C	3.592023	0.554045	-0.351855
C	1.210971	0.782592	-0.336723
C	2.612837	2.630224	0.322921
C	2.083515	-1.431686	-0.904150
C	-0.962212	2.512500	0.032894
C	3.732574	1.857991	0.094930
C	-3.568638	1.761531	-0.533085
C	3.775394	-4.338197	0.372111
C	-1.692849	1.778121	0.961069
C	-1.537599	2.863767	-1.175350
C	1.308362	-4.178251	0.032234
C	-2.996540	1.407217	0.681440
C	-2.840800	2.494642	-1.459001
C	-4.995235	1.386380	-0.811369
C	-0.602580	-3.778515	1.359593
C	-0.489265	-4.754301	2.511039
H	2.769465	-3.838499	-1.461640
H	0.235661	0.346038	-0.505614
H	2.709979	3.652208	0.662589
H	4.717268	2.276158	0.245760
H	4.745711	-3.973645	0.038057
H	3.730247	-5.409476	0.186136
H	3.691164	-4.168191	1.445200
H	-0.958956	3.434093	-1.889417
H	-3.548389	0.836697	1.415874
H	-3.273792	2.776188	-2.408076
H	-1.197702	-4.198356	0.547183
H	-1.077322	-2.853255	1.684650
H	-1.482411	-4.955786	2.913782
H	0.119127	-4.345987	3.317888
H	-0.061520	-5.703667	2.194531

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	1.716912
F2	C29	1.335429
F3	C29	1.336877
F4	C29	1.334017
O5	C19	1.324266
O5	C14	1.422032
O6	C20	1.361127
O6	C15	1.355157
O7	C26	1.323864
O7	C30	1.431796
O8	C19	1.196964
O9	C26	1.198571
O10	N12	1.206818
O11	N12	1.205725
N12	C16	1.455365
C13	C16	1.388888
C13	C17	1.386091
C13	C19	1.495074
C14	H32	1.093332
C14	C26	1.520472
C14	C23	1.517999
C15	C18	1.389725
C15	C17	1.388496
C16	C21	1.385513
C17	H33	1.081819
C18	C21	1.379179
C18	H34	1.081324
C20	C24	1.390918
C20	C25	1.383587
C21	H35	1.080387
C22	C27	1.388490
C22	C28	1.387271
C22	C29	1.501119
C23	H37	1.088239
C23	H36	1.089039
C23	H38	1.089732
C24	C27	1.383970
C25	C28	1.383851
C25	H39	1.081661
C27	H40	1.081399
C28	H41	1.080506
C30	H43	1.089563
C30	H42	1.091076
C30	C31	1.513548
C31	H45	1.089893
C31	H46	1.088319
C31	H44	1.090476

Total SCF energy

	Value	Units
Total Energy	-2074.24142840	Eh
Nuclear Repulsion	3354.56821257	Eh
Electronic Energy	-5428.80964097	Eh
One Electron Energy	-9521.66897776	Eh
Two Electron Energy	4092.85933679	Eh
Potential Energy	-4141.86159639	Eh
Kinetic Energy	2067.62016799	Eh
Virial Ratio	2.00320236
Dispersion correction	-0.024403330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.94668	-26.49382	-0.54714
y	-28.24424	29.68737	1.44313
z	7.23148	-6.26717	0.96430
μ [Debye]			4.62569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2414284	Eh
Final Single Point Energy	-2074.26583173
Nuclear Repulsion	3354.56821257	Eh
Dispersion correction	-0.024403330	Eh

Report data

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