lactofen_CONF77_octanol

Title:	lactofen_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363162
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_CONF77_octanol
Cl	-0.454519	1.705345	2.323149
F	-5.403295	0.651313	1.121793
F	-5.817513	1.584891	-0.771001
F	-4.972514	-0.390023	-0.709238
O	2.394413	-1.970466	0.413498
O	0.229631	3.036721	-0.234366
O	-0.149819	-2.447427	0.329022
O	1.994144	-1.779762	-1.781501
O	0.121651	-4.537452	-0.436846
O	4.866511	-1.076606	-0.698780
O	5.932907	0.625299	0.024699
N	4.915933	0.071845	-0.316322
C	2.473640	0.166408	-0.503797
C	2.029204	-3.351416	0.381333
C	1.339121	2.264372	-0.265192
C	3.680155	0.817860	-0.281996
C	1.299395	0.897431	-0.507735
C	2.549672	2.913905	-0.050307
C	2.306723	-1.303589	-0.724169
C	-1.006021	2.457663	-0.208068
C	3.720726	2.188771	-0.062639
C	-3.563050	1.402436	-0.142104
C	2.303240	-3.923198	1.758140
C	-1.467824	1.817727	0.936835
C	-1.823035	2.560747	-1.320323
C	0.560360	-3.513648	0.019910
C	-2.744615	1.285827	0.971773
C	-3.103892	2.038903	-1.288584
C	-4.940390	0.814592	-0.120499
C	-1.549514	-2.413809	-0.004872
C	-1.763007	-1.982484	-1.435678
H	2.620733	-3.882637	-0.367954
H	0.360418	0.389539	-0.689848
H	2.570167	3.981081	0.125667
H	4.660987	2.696871	0.096561
H	3.362272	-3.834707	1.998553
H	2.046434	-4.981556	1.773623
H	1.723468	-3.416204	2.529457
H	-1.455424	3.061157	-2.206562
H	-3.085404	0.795639	1.873359
H	-3.729151	2.135280	-2.165962
H	-1.976966	-1.688549	0.685857
H	-2.009672	-3.381595	0.197240
H	-2.833329	-1.919541	-1.632039
H	-1.339698	-2.691692	-2.146971
H	-1.332123	-0.999047	-1.627436

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	1.720838
F2	C29	1.335751
F3	C29	1.336360
F4	C29	1.341172
O5	C14	1.428788
O5	C19	1.321628
O6	C15	1.352199
O6	C20	1.364857
O7	C30	1.439361
O7	C26	1.317851
O8	C19	1.200998
O9	C26	1.203855
O10	N12	1.211469
O11	N12	1.206997
N12	C16	1.443906
C13	C16	1.388979
C13	C17	1.383207
C13	C19	1.495766
C14	C23	1.515793
C14	C26	1.521331
C14	H32	1.092490
C15	C17	1.388860
C15	C18	1.390504
C16	C21	1.388942
C17	H33	1.082958
C18	C21	1.377439
C18	H34	1.081782
C20	C24	1.390533
C20	C25	1.383925
C21	H35	1.080556
C22	C27	1.387139
C22	C29	1.497696
C22	C28	1.389364
C23	H36	1.089577
C23	H38	1.090004
C23	H37	1.089179
C24	C27	1.383594
C25	C28	1.383446
C25	H39	1.082113
C27	H40	1.081332
C28	H41	1.081679
C30	H42	1.088955
C30	H43	1.090506
C30	C31	1.509578
C31	H46	1.090679
C31	H45	1.090002
C31	H44	1.090004

Solvation input


CPCM Dielectric	-0.03846008Eh
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	-2074.26385120	Eh
Nuclear Repulsion	3479.76520332	Eh
Electronic Energy	-5554.02905453	Eh
One Electron Energy	-9771.38118532	Eh
Two Electron Energy	4217.35213079	Eh
Potential Energy	-4141.82701613	Eh
Kinetic Energy	2067.56316492	Eh
Virial Ratio	2.00324086
Dispersion correction	-0.028797125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.59646	-17.27229	-1.67582
y	-17.31191	19.76608	2.45417
z	-4.22227	5.00780	0.78552
μ [Debye]			7.81304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2638512	Eh
Final Single Point Energy	-2074.29264833
CPCM Dielectric	-0.03846008	Eh
Nuclear Repulsion	3479.76520332	Eh
Dispersion correction	-0.028797125	Eh

Report data

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