lactofen_CONF207_gas

Title:	lactofen_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363430
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_CONF207_gas
Cl	-1.317616	3.792148	-2.099784
F	-5.663480	1.641436	-0.238371
F	-5.000431	0.051270	1.055439
F	-5.374008	2.005256	1.863228
O	2.176005	-2.154477	0.638568
O	0.456971	2.967204	0.029685
O	-0.020346	-4.666651	-0.541085
O	2.399047	-1.858836	-1.575004
O	-0.349928	-2.479921	-0.189111
O	4.924619	-1.373860	0.078364
O	6.065070	0.394003	0.469234
N	5.030945	-0.181934	0.242620
C	2.602171	0.004995	-0.118475
C	1.752493	-3.490625	0.431623
C	1.527280	2.141698	0.076398
C	3.816289	0.612343	0.165956
C	1.450763	0.776330	-0.163622
C	2.750997	2.746206	0.345908
C	2.427354	-1.444796	-0.455584
C	-0.806704	2.501352	0.203213
C	3.894342	1.980192	0.389157
C	-3.449930	1.740152	0.558726
C	1.793322	-4.198163	1.775056
C	-1.769795	2.865716	-0.728157
C	-1.168935	1.743226	1.308504
C	0.340876	-3.458225	-0.141102
C	-3.093212	2.495325	-0.544928
C	-2.483690	1.359642	1.482778
C	-4.878754	1.358013	0.802518
C	-1.336556	-4.822621	-1.086653
C	-1.504450	-6.272155	-1.472350
H	2.413933	-4.000194	-0.274828
H	0.506299	0.297972	-0.391911
H	2.795132	3.812443	0.519911
H	4.846759	2.441521	0.603991
H	1.124428	-3.728473	2.495764
H	2.804952	-4.173455	2.177199
H	1.501637	-5.240149	1.660116
H	-0.420323	1.459531	2.036354
H	-3.826008	2.798440	-1.278629
H	-2.748549	0.768296	2.348177
H	-1.452683	-4.166935	-1.951846
H	-2.080139	-4.522482	-0.345101
H	-0.775667	-6.573079	-2.224159
H	-2.498869	-6.423609	-1.891675
H	-1.401801	-6.931153	-0.610617

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	1.715839
F2	C29	1.334007
F3	C29	1.336545
F4	C29	1.337649
O5	C14	1.416856
O5	C19	1.328154
O6	C15	1.352481
O6	C20	1.357941
O7	C26	1.323163
O7	C30	1.433311
O8	C19	1.193872
O9	C26	1.198580
O10	N12	1.207879
O11	N12	1.205185
N12	C16	1.453321
C13	C17	1.386628
C13	C16	1.387031
C13	C19	1.498699
C14	C26	1.523721
C14	C23	1.518911
C14	H32	1.093726
C15	C18	1.391240
C15	C17	1.388414
C16	C21	1.388136
C17	H33	1.083030
C18	H34	1.081243
C18	C21	1.376912
C20	C25	1.388393
C20	C24	1.388436
C21	H35	1.079850
C22	C29	1.499001
C22	C28	1.390065
C22	C27	1.384047
C23	H37	1.088910
C23	H36	1.089701
C23	H38	1.088130
C24	C27	1.386432
C25	C28	1.380612
C25	H39	1.081974
C27	H40	1.080364
C28	H41	1.081090
C30	H42	1.091773
C30	C31	1.509337
C30	H43	1.092199
C31	H46	1.089678
C31	H45	1.089789
C31	H44	1.089448

Total SCF energy

	Value	Units
Total Energy	-2074.24344639	Eh
Nuclear Repulsion	3304.02046633	Eh
Electronic Energy	-5378.26391272	Eh
One Electron Energy	-9421.25523360	Eh
Two Electron Energy	4042.99132088	Eh
Potential Energy	-4141.86717676	Eh
Kinetic Energy	2067.62373038	Eh
Virial Ratio	2.00320161
Dispersion correction	-0.023062783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.78766	-18.71415	-0.92649
y	-40.82091	40.37473	-0.44618
z	3.03012	-2.20749	0.82263
μ [Debye]			3.34725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24344639	Eh
Final Single Point Energy	-2074.26650917
Nuclear Repulsion	3304.02046633	Eh
Dispersion correction	-0.023062783	Eh

Report data

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