lactofen_CONF32_octanol

Title:	lactofen_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363217
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_CONF32_octanol
Cl	-0.287716	2.437265	2.250570
F	-5.197896	0.797307	1.465825
F	-5.763652	2.670850	0.579399
F	-5.609801	0.913300	-0.642974
O	1.873690	-1.829562	0.706896
O	0.279868	3.107666	-0.579946
O	0.347247	-4.784754	-0.485556
O	2.446416	-1.941732	-1.455193
O	-0.394949	-2.670111	-0.511005
O	4.754497	-1.134853	0.177323
O	5.931996	0.606963	-0.191706
N	4.870778	0.043330	-0.080402
C	2.435990	0.164773	-0.350447
C	1.591052	-3.227927	0.731145
C	1.359320	2.301179	-0.472754
C	3.661586	0.812954	-0.254969
C	1.276665	0.913682	-0.459148
C	2.590766	2.943789	-0.400207
C	2.290892	-1.322542	-0.438804
C	-0.979864	2.639979	-0.348122
C	3.742678	2.198243	-0.290346
C	-3.603113	1.884241	0.116813
C	1.267337	-3.592740	2.167066
C	-1.397531	2.321660	0.939944
C	-1.874473	2.567268	-1.401014
C	0.402269	-3.507067	-0.174375
C	-2.707155	1.942562	1.175434
C	-3.188220	2.198224	-1.170514
C	-5.042165	1.559076	0.379925
C	-0.736554	-5.252247	-1.312108
C	-0.464352	-5.017981	-2.778627
H	2.461863	-3.792398	0.387735
H	0.321849	0.408132	-0.543608
H	2.639579	4.024336	-0.415125
H	4.695873	2.701085	-0.211975
H	0.391417	-3.054343	2.529121
H	2.113668	-3.361437	2.813006
H	1.072055	-4.660992	2.245679
H	-1.542380	2.817079	-2.400009
H	-3.011668	1.708160	2.186424
H	-3.873572	2.159605	-2.006166
H	-1.673280	-4.790010	-0.998032
H	-0.800448	-6.317359	-1.096546
H	-0.433034	-3.958556	-3.031078
H	-1.264211	-5.474455	-3.363116
H	0.474951	-5.477677	-3.086955

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	1.721277
F2	C29	1.335561
F3	C29	1.340289
F4	C29	1.336248
O5	C14	1.426849
O5	C19	1.320513
O6	C20	1.363598
O6	C15	1.351713
O7	C26	1.316186
O7	C30	1.440959
O8	C19	1.200263
O9	C26	1.203899
O10	N12	1.211635
O11	N12	1.206754
N12	C16	1.443932
C13	C17	1.384455
C13	C16	1.389727
C13	C19	1.496986
C14	C23	1.516492
C14	C26	1.520227
C14	H32	1.093101
C15	C17	1.390023
C15	C18	1.390924
C16	C21	1.388111
C17	H33	1.083692
C18	C21	1.376521
C18	H34	1.081752
C20	C24	1.391002
C20	C25	1.383544
C21	H35	1.080543
C22	C27	1.388100
C22	C28	1.388500
C22	C29	1.498610
C23	H37	1.089503
C23	H36	1.090042
C23	H38	1.088796
C24	C27	1.383577
C25	H39	1.081981
C25	C28	1.383927
C27	H40	1.081561
C28	H41	1.081440
C30	H42	1.090762
C30	C31	1.509852
C30	H43	1.088583
C31	H44	1.089538
C31	H45	1.090766
C31	H46	1.090265

Solvation input


CPCM Dielectric	-0.03589783Eh
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	-2074.26578891	Eh
Nuclear Repulsion	3345.98943547	Eh
Electronic Energy	-5420.25522439	Eh
One Electron Energy	-9505.89335527	Eh
Two Electron Energy	4085.63813088	Eh
Potential Energy	-4141.82361300	Eh
Kinetic Energy	2067.55782408	Eh
Virial Ratio	2.00324439
Dispersion correction	-0.023875175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.55266	-19.08465	-1.53199
y	-33.61609	33.83478	0.21869
z	-11.10279	11.15331	0.05051
μ [Debye]			3.93557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26578891	Eh
Final Single Point Energy	-2074.28966409
CPCM Dielectric	-0.03589783	Eh
Nuclear Repulsion	3345.98943547	Eh
Dispersion correction	-0.023875175	Eh

Report data

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