lactofen_CONF159_octanol

Title:	lactofen_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363296
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_CONF159_octanol
Cl	-1.286701	3.967390	-1.856587
F	-5.631923	1.503213	-0.396056
F	-4.866139	-0.328674	0.430581
F	-5.372871	1.302629	1.730709
O	2.369325	-2.183500	0.509854
O	0.442229	2.947005	0.226483
O	0.071666	-4.758443	-0.270867
O	2.130010	-1.794120	-1.685975
O	-0.240965	-2.586425	0.183645
O	4.931570	-1.317405	-0.369759
O	6.003025	0.246685	0.611811
N	4.996825	-0.217513	0.134102
C	2.578065	0.013964	-0.204018
C	1.965004	-3.540421	0.351614
C	1.516932	2.128055	0.186561
C	3.794038	0.581875	0.156764
C	1.437289	0.796501	-0.204721
C	2.738445	2.694452	0.534363
C	2.373669	-1.421995	-0.571924
C	-0.816989	2.435931	0.304517
C	3.878557	1.920914	0.513357
C	-3.426409	1.523543	0.441011
C	2.291653	-4.265178	1.643417
C	-1.757230	2.867711	-0.620335
C	-1.186618	1.547086	1.304692
C	0.469762	-3.551535	0.069566
C	-3.068116	2.423250	-0.548747
C	-2.485575	1.084762	1.367714
C	-4.826774	1.005294	0.544236
C	-1.325625	-4.978334	-0.547300
C	-1.699121	-4.548397	-1.945651
H	2.498877	-4.006420	-0.481312
H	0.493130	0.354810	-0.496611
H	2.791619	3.736658	0.819093
H	4.827074	2.366166	0.777028
H	2.031256	-5.318350	1.557520
H	1.750536	-3.842751	2.490362
H	3.360657	-4.203288	1.844552
H	-0.458372	1.216376	2.034481
H	-3.784150	2.779731	-1.276349
H	-2.754422	0.385909	2.148975
H	-1.937283	-4.478277	0.204807
H	-1.457681	-6.051986	-0.426180
H	-2.738243	-4.822752	-2.131859
H	-1.084462	-5.050310	-2.693398
H	-1.610732	-3.471861	-2.087072

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	1.720177
F2	C29	1.334293
F3	C29	1.339380
F4	C29	1.339533
O5	C14	1.424693
O5	C19	1.322933
O6	C15	1.351762
O6	C20	1.361219
O7	C30	1.441246
O7	C26	1.315675
O8	C19	1.199565
O9	C26	1.203987
O10	N12	1.211568
O11	N12	1.206700
N12	C16	1.444379
C13	C16	1.389704
C13	C17	1.383378
C13	C19	1.496366
C14	C23	1.516815
C14	C26	1.521651
C14	H32	1.093591
C15	C17	1.390137
C15	C18	1.390635
C16	C21	1.388282
C17	H33	1.082463
C18	C21	1.377918
C18	H34	1.081708
C20	C25	1.388172
C20	C24	1.387746
C21	H35	1.080489
C22	C29	1.496750
C22	C28	1.391573
C22	C27	1.384726
C23	H38	1.089521
C23	H37	1.090215
C23	H36	1.088281
C24	C27	1.386035
C25	C28	1.380219
C25	H39	1.082730
C27	H40	1.081290
C28	H41	1.082147
C30	H43	1.088502
C30	C31	1.509878
C30	H42	1.090801
C31	H46	1.089377
C31	H44	1.090742
C31	H45	1.090343

Solvation input


CPCM Dielectric	-0.03568463Eh
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	-2074.26536840	Eh
Nuclear Repulsion	3335.30715829	Eh
Electronic Energy	-5409.57252669	Eh
One Electron Energy	-9484.21567223	Eh
Two Electron Energy	4074.64314554	Eh
Potential Energy	-4141.82968197	Eh
Kinetic Energy	2067.56431357	Eh
Virial Ratio	2.00324104
Dispersion correction	-0.023713003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.37987	-19.44155	-1.06168
y	-36.01505	35.65010	-0.36496
z	3.15134	-1.75760	1.39375
μ [Debye]			4.54895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2653684	Eh
Final Single Point Energy	-2074.2890814
CPCM Dielectric	-0.03568463	Eh
Nuclear Repulsion	3335.30715829	Eh
Dispersion correction	-0.023713003	Eh

Report data

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