lactofen_CONF107_octanol

Title:	lactofen_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363329
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_CONF107_octanol
Cl	-1.082001	3.574104	-2.115947
F	-5.226809	0.918670	1.617176
F	-5.458520	1.255423	-0.493366
F	-4.555435	-0.562920	0.215754
O	2.131851	-2.036620	0.570119
O	0.513161	3.031494	0.255252
O	-0.286943	-4.433337	-0.419147
O	2.476066	-1.752092	-1.629733
O	-0.344062	-2.197234	-0.373094
O	4.960290	-1.302659	-0.008185
O	6.146186	0.445553	0.297565
N	5.085014	-0.106192	0.136590
C	2.659814	0.102433	-0.144067
C	1.629302	-3.357077	0.384911
C	1.597999	2.227399	0.189761
C	3.885930	0.697296	0.122992
C	1.512685	0.875115	-0.117641
C	2.831017	2.823318	0.435123
C	2.458077	-1.338253	-0.504749
C	-0.730742	2.473405	0.313193
C	3.974350	2.056199	0.399098
C	-3.277112	1.396015	0.392529
C	1.640215	-4.035915	1.741469
C	-1.602068	2.667768	-0.748238
C	-1.136275	1.744370	1.420638
C	0.220906	-3.243009	-0.182226
C	-2.881918	2.137859	-0.709597
C	-2.405605	1.200126	1.459145
C	-4.632243	0.758003	0.430423
C	-1.631785	-4.519004	-0.932756
C	-2.673338	-4.318072	0.142696
H	2.257436	-3.915651	-0.315155
H	0.559580	0.411818	-0.336192
H	2.889120	3.879321	0.662428
H	4.929564	2.518183	0.603231
H	1.317082	-5.070742	1.648537
H	0.984913	-3.530807	2.451369
H	2.652820	-4.041400	2.143588
H	-0.454423	1.599386	2.248981
H	-3.544735	2.302550	-1.547739
H	-2.702109	0.625730	2.326793
H	-1.695111	-5.524086	-1.345566
H	-1.759783	-3.811015	-1.752897
H	-2.683432	-3.300588	0.531916
H	-2.527310	-5.009280	0.973295
H	-3.657767	-4.516697	-0.283338

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	1.721204
F2	C29	1.337051
F3	C29	1.335495
F4	C29	1.340455
O5	C14	1.424944
O5	C19	1.322680
O6	C15	1.351936
O6	C20	1.364593
O7	C26	1.315645
O7	C30	1.442128
O8	C19	1.198822
O9	C26	1.203854
O10	N12	1.211631
O11	N12	1.206823
N12	C16	1.443461
C13	C17	1.383344
C13	C16	1.388720
C13	C19	1.498788
C14	C26	1.522575
C14	C23	1.516967
C14	H32	1.093915
C15	C17	1.389405
C15	C18	1.391278
C16	C21	1.389486
C17	H33	1.082043
C18	C21	1.377309
C18	H34	1.081751
C20	C25	1.386500
C20	C24	1.386947
C21	H35	1.080525
C22	C29	1.498291
C22	C28	1.391246
C22	C27	1.386071
C23	H38	1.089541
C23	H37	1.090189
C23	H36	1.088080
C24	C27	1.385753
C25	C28	1.381623
C25	H39	1.082633
C27	H40	1.081171
C28	H41	1.081970
C30	H43	1.090992
C30	H42	1.088399
C30	C31	1.510564
C31	H46	1.090897
C31	H44	1.089435
C31	H45	1.090407

Solvation input


CPCM Dielectric	-0.03587674Eh
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	-2074.26483381	Eh
Nuclear Repulsion	3377.58858132	Eh
Electronic Energy	-5451.85341513	Eh
One Electron Energy	-9568.82458541	Eh
Two Electron Energy	4116.97117028	Eh
Potential Energy	-4141.81791998	Eh
Kinetic Energy	2067.55308617	Eh
Virial Ratio	2.00324623
Dispersion correction	-0.024501276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.46475	-14.15205	-1.68730
y	-32.11379	31.92579	-0.18800
z	9.34139	-7.61230	1.72909
μ [Debye]			6.15939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26483381	Eh
Final Single Point Energy	-2074.28933509
CPCM Dielectric	-0.03587674	Eh
Nuclear Repulsion	3377.58858132	Eh
Dispersion correction	-0.024501276	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License