lactofen_CONF127_octanol

Title:	lactofen_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363314
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_CONF127_octanol
Cl	-1.278698	3.706243	-2.177761
F	-5.239379	1.246528	1.795649
F	-5.594879	1.455585	-0.316151
F	-4.749651	-0.362828	0.463682
O	2.156805	-2.076426	0.616409
O	0.479947	2.998197	0.017068
O	-0.030947	-4.631285	-0.506668
O	2.541311	-1.824412	-1.580069
O	-0.272120	-2.407373	-0.416899
O	4.954473	-1.317936	0.155733
O	6.101943	0.443413	0.525239
N	5.059112	-0.119105	0.297203
C	2.652174	0.063665	-0.133962
C	1.736613	-3.427027	0.439950
C	1.566079	2.193532	0.061188
C	3.857887	0.674975	0.188264
C	1.503067	0.830746	-0.205508
C	2.778700	2.803486	0.362717
C	2.488805	-1.389297	-0.463828
C	-0.769123	2.474863	0.161393
C	3.925322	2.042178	0.423099
C	-3.355724	1.523539	0.424042
C	1.692651	-4.069178	1.813889
C	-1.719308	2.759481	-0.809753
C	-1.117224	1.716479	1.270640
C	0.362942	-3.409865	-0.215424
C	-3.018333	2.292990	-0.677904
C	-2.404696	1.234691	1.398187
C	-4.737697	0.971590	0.585194
C	-1.334699	-4.815979	-1.094251
C	-2.442752	-4.734192	-0.071217
H	2.438882	-3.968333	-0.200401
H	0.565539	0.358712	-0.470155
H	2.818899	3.866924	0.557545
H	4.864323	2.516202	0.670537
H	2.677094	-4.021213	2.278395
H	1.418667	-5.118955	1.728979
H	0.972599	-3.575611	2.467158
H	-0.380832	1.503189	2.035266
H	-3.741584	2.531683	-1.445760
H	-2.656193	0.638994	2.266165
H	-1.290596	-5.810716	-1.534053
H	-1.480232	-4.098126	-1.902913
H	-2.289873	-5.446825	0.740213
H	-3.387164	-4.983596	-0.557521
H	-2.545293	-3.736370	0.354465

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	1.721029
F2	C29	1.338834
F3	C29	1.334704
F4	C29	1.339992
O5	C14	1.425420
O5	C19	1.322604
O6	C15	1.352448
O6	C20	1.361941
O7	C26	1.315993
O7	C30	1.441921
O8	C19	1.199198
O9	C26	1.203697
O10	N12	1.211676
O11	N12	1.206617
N12	C16	1.444082
C13	C17	1.383466
C13	C16	1.389703
C13	C19	1.498866
C14	C26	1.522098
C14	C23	1.517234
C14	H32	1.093729
C15	C18	1.390472
C15	C17	1.390066
C16	C21	1.388862
C17	H33	1.082503
C18	H34	1.081885
C18	C21	1.377671
C20	C25	1.388074
C20	C24	1.388158
C21	H35	1.080577
C22	C29	1.496819
C22	C28	1.391706
C22	C27	1.385703
C23	H36	1.089585
C23	H38	1.090341
C23	H37	1.088259
C24	C27	1.386529
C25	C28	1.380569
C25	H39	1.082783
C27	H40	1.081512
C28	H41	1.082355
C30	H42	1.088519
C30	H43	1.091067
C30	C31	1.510321
C31	H46	1.089664
C31	H44	1.090705
C31	H45	1.091150

Solvation input


CPCM Dielectric	-0.03614634Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.26536806	Eh
Nuclear Repulsion	3343.59196656	Eh
Electronic Energy	-5417.85733462	Eh
One Electron Energy	-9500.74340971	Eh
Two Electron Energy	4082.88607508	Eh
Potential Energy	-4141.80625450	Eh
Kinetic Energy	2067.54088644	Eh
Virial Ratio	2.00325241
Dispersion correction	-0.023840820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.47718	-15.93015	-1.45296
y	-34.81128	34.55407	-0.25721
z	7.80614	-6.29658	1.50956
μ [Debye]			5.36556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26536806	Eh
Final Single Point Energy	-2074.28920889
CPCM Dielectric	-0.03614634	Eh
Nuclear Repulsion	3343.59196656	Eh
Dispersion correction	-0.023840820	Eh

Report data

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