lactofen_CONF174_gas

Title:	lactofen_CONF174_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363443
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_CONF174_gas
Cl	-1.484325	2.813702	2.889646
F	-5.762094	2.526781	-0.244338
F	-5.152270	1.556329	-2.067820
F	-5.359229	0.417067	-0.254687
O	2.521115	-2.212784	0.409449
O	0.374589	2.710409	0.687819
O	0.334839	-4.890890	-0.340376
O	2.129049	-1.873001	-1.774962
O	-0.098271	-2.754444	0.190294
O	4.942995	-1.188901	-0.946235
O	5.962594	0.688792	-1.060603
N	4.982545	0.015556	-0.865109
C	2.572565	-0.018726	-0.361797
C	2.166669	-3.578605	0.277081
C	1.454488	2.008231	0.268544
C	3.753926	0.697685	-0.490040
C	1.417864	0.640831	0.029298
C	2.640706	2.720445	0.133121
C	2.420248	-1.473408	-0.687684
C	-0.881466	2.373556	0.302956
C	3.792102	2.061988	-0.242226
C	-3.518950	1.866442	-0.402160
C	2.550754	-4.276522	1.570481
C	-1.886121	2.425689	1.265584
C	-1.203718	2.058072	-1.007787
C	0.665794	-3.664439	0.031582
C	-3.200017	2.181039	0.912165
C	-2.517473	1.799926	-1.358860
C	-4.951539	1.590864	-0.749127
C	-1.050786	-5.181905	-0.561241
C	-1.781697	-5.477825	0.730204
H	2.697083	-4.033577	-0.564323
H	0.502056	0.074630	0.150048
H	2.653688	3.783680	0.329031
H	4.718730	2.606860	-0.345991
H	3.620382	-4.173599	1.746789
H	2.320034	-5.338054	1.507449
H	2.019163	-3.855292	2.423424
H	-0.428963	2.022025	-1.762502
H	-3.964996	2.238054	1.674838
H	-2.745733	1.559781	-2.387088
H	-1.045446	-6.055195	-1.211945
H	-1.522842	-4.359378	-1.100246
H	-1.298823	-6.283446	1.283124
H	-2.800536	-5.794405	0.505548
H	-1.841847	-4.599284	1.370209

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	1.717432
F2	C29	1.337068
F3	C29	1.334330
F4	C29	1.337341
O5	C14	1.417258
O5	C19	1.326858
O6	C15	1.354632
O6	C20	1.356195
O7	C30	1.432979
O7	C26	1.323656
O8	C19	1.194422
O9	C26	1.198781
O10	N12	1.207834
O11	N12	1.204973
N12	C16	1.454469
C13	C17	1.386112
C13	C16	1.387554
C13	C19	1.498500
C14	C23	1.519043
C14	C26	1.523241
C14	H32	1.093755
C15	C17	1.388655
C15	C18	1.390216
C16	C21	1.387152
C17	H33	1.083452
C18	H34	1.081211
C18	C21	1.378464
C20	C24	1.392373
C20	C25	1.386154
C21	H35	1.079950
C22	C28	1.386599
C22	C29	1.499547
C22	C27	1.388575
C23	H36	1.088936
C23	H38	1.089741
C23	H37	1.088143
C24	C27	1.382419
C25	C28	1.384140
C25	H39	1.082192
C27	H40	1.081718
C28	H41	1.080289
C30	H42	1.089073
C30	H43	1.090832
C30	C31	1.513152
C31	H44	1.089914
C31	H46	1.088604
C31	H45	1.090287

Total SCF energy

	Value	Units
Total Energy	-2074.24302277	Eh
Nuclear Repulsion	3299.45992183	Eh
Electronic Energy	-5373.70294460	Eh
One Electron Energy	-9412.14256625	Eh
Two Electron Energy	4038.43962165	Eh
Potential Energy	-4141.85511236	Eh
Kinetic Energy	2067.61208959	Eh
Virial Ratio	2.00320705
Dispersion correction	-0.023233648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.06442	-20.67784	-0.61342
y	-37.99146	37.59604	-0.39542
z	1.93972	-1.31905	0.62068
μ [Debye]			2.43520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.24302277	Eh
Final Single Point Energy	-2074.26625642
Nuclear Repulsion	3299.45992183	Eh
Dispersion correction	-0.023233648	Eh

Report data

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