lactofen_CONF48_octanol

Title:	lactofen_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363184
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_CONF48_octanol
Cl	-0.262500	2.124854	2.444626
F	-5.484194	1.475628	-0.968026
F	-4.521636	-0.336247	-0.324063
F	-5.249238	1.066533	1.130805
O	1.904929	-1.730614	0.376563
O	0.469703	3.319353	-0.151965
O	-0.751788	-4.002043	-0.207389
O	2.249238	-1.634204	-1.842684
O	-0.577742	-1.802520	-0.553253
O	4.782100	-1.150203	-0.351332
O	6.035804	0.576574	-0.285817
N	4.950134	0.049706	-0.320306
C	2.521750	0.316126	-0.496069
C	1.313011	-3.025030	0.314187
C	1.533802	2.486384	-0.233046
C	3.774964	0.888342	-0.324371
C	1.398820	1.122680	-0.457920
C	2.792371	3.058908	-0.079110
C	2.254282	-1.135798	-0.752537
C	-0.783276	2.774658	-0.118794
C	3.912051	2.257354	-0.127908
C	-3.313092	1.656446	-0.071400
C	1.357029	-3.606562	1.714857
C	-1.258790	2.173879	1.042535
C	-1.581860	2.830699	-1.245712
C	-0.109460	-2.855333	-0.202453
C	-2.519986	1.608290	1.068077
C	-2.850729	2.276072	-1.223677
C	-4.645993	0.972158	-0.058292
C	-2.122482	-4.010966	-0.656428
C	-2.674411	-5.391034	-0.416114
H	1.865897	-3.672474	-0.373944
H	0.424986	0.672840	-0.600839
H	2.890271	4.122860	0.090693
H	4.887482	2.702512	0.006454
H	2.387401	-3.639644	2.067604
H	0.976939	-4.625938	1.713854
H	0.766765	-3.016712	2.416515
H	-1.205220	3.302970	-2.143425
H	-2.866077	1.131201	1.975400
H	-3.455389	2.324761	-2.118491
H	-2.151645	-3.750964	-1.716500
H	-2.692727	-3.260471	-0.105948
H	-2.673501	-5.645983	0.644312
H	-2.116074	-6.153625	-0.959996
H	-3.707312	-5.424047	-0.763516

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	1.720714
F2	C29	1.335544
F3	C29	1.340904
F4	C29	1.336698
O5	C14	1.424700
O5	C19	1.323148
O6	C15	1.353779
O6	C20	1.366656
O7	C26	1.314364
O7	C30	1.442400
O8	C19	1.198689
O9	C26	1.204477
O10	N12	1.212015
O11	N12	1.207253
N12	C16	1.443728
C13	C16	1.388329
C13	C17	1.383097
C13	C19	1.498465
C14	C26	1.522872
C14	C23	1.517232
C14	H32	1.094710
C15	C17	1.388696
C15	C18	1.391214
C16	C21	1.389815
C17	H33	1.082190
C18	C21	1.377880
C18	H34	1.081856
C20	C24	1.391307
C20	C25	1.382325
C21	H35	1.080594
C22	C27	1.389152
C22	C28	1.387609
C22	C29	1.498348
C23	H36	1.089583
C23	H38	1.090256
C23	H37	1.087932
C24	C27	1.382447
C25	C28	1.384964
C25	H39	1.082029
C27	H40	1.081956
C28	H41	1.081053
C30	C31	1.505644
C30	H42	1.091881
C30	H43	1.091536
C31	H44	1.090643
C31	H46	1.090258
C31	H45	1.090455

Solvation input


CPCM Dielectric	-0.03560422Eh
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	-2074.26506819	Eh
Nuclear Repulsion	3416.09402040	Eh
Electronic Energy	-5490.35908859	Eh
One Electron Energy	-9646.15631469	Eh
Two Electron Energy	4155.79722610	Eh
Potential Energy	-4141.81388303	Eh
Kinetic Energy	2067.54881484	Eh
Virial Ratio	2.00324841
Dispersion correction	-0.024768696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.96252	-11.01044	-2.04792
y	-29.31531	29.68407	0.36875
z	-3.12134	3.76278	0.64144
μ [Debye]			5.53471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26506819	Eh
Final Single Point Energy	-2074.28983689
CPCM Dielectric	-0.03560422	Eh
Nuclear Repulsion	3416.0940204	Eh
Dispersion correction	-0.024768696	Eh

Report data

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