lactofen_CONF315_octanol

Title:	lactofen_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363219
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_CONF315_octanol
Cl	-1.400654	2.214376	-2.843738
F	-5.633814	2.345032	1.303702
F	-5.692111	0.847883	-0.238523
F	-5.037724	0.329950	1.744050
O	2.857575	-2.239063	-0.358348
O	0.266295	2.794555	-0.530171
O	0.574677	-3.274557	-1.188743
O	1.442743	-1.971048	1.356519
O	0.796774	-5.026610	0.191831
O	5.879745	0.291354	0.356800
O	4.663931	-1.097839	1.433541
N	4.808842	-0.128771	0.722319
C	2.386559	-0.059267	0.316796
C	2.717254	-3.665740	-0.308059
C	1.341398	2.026692	-0.242656
C	3.618620	0.585614	0.318826
C	1.243079	0.668220	0.039537
C	2.579614	2.657549	-0.268914
C	2.196670	-1.524403	0.533756
C	-0.984993	2.371684	-0.190486
C	3.719514	1.934235	0.013985
C	-3.574378	1.630009	0.440229
C	3.466683	-4.291883	0.846773
C	-1.895626	2.095592	-1.200127
C	-1.366486	2.263495	1.138293
C	1.247322	-4.065026	-0.373106
C	-3.197158	1.734990	-0.889251
C	-2.658675	1.891035	1.454787
C	-4.985094	1.283172	0.806443
C	-0.842988	-3.466735	-1.336990
C	-1.615820	-2.764829	-0.244633
H	3.172224	-3.997921	-1.245326
H	0.286392	0.161386	0.019390
H	2.647072	3.713721	-0.493124
H	4.677360	2.434908	0.027418
H	3.046223	-4.041919	1.818703
H	4.509915	-3.979234	0.824047
H	3.454513	-5.375699	0.740834
H	-0.652667	2.479873	1.922984
H	-3.893304	1.535837	-1.692148
H	-2.941557	1.815237	2.496475
H	-1.078499	-4.530919	-1.374838
H	-1.076324	-3.038188	-2.310322
H	-1.402118	-1.695293	-0.229892
H	-1.404989	-3.177729	0.741365
H	-2.682936	-2.886518	-0.432697

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	1.720629
F2	C29	1.340019
F3	C29	1.334655
F4	C29	1.338099
O5	C19	1.320373
O5	C14	1.434443
O6	C20	1.363792
O6	C15	1.352082
O7	C26	1.320059
O7	C30	1.438292
O8	C19	1.202014
O9	C26	1.202826
O10	N12	1.207039
O11	N12	1.210755
N12	C16	1.445607
C13	C17	1.383350
C13	C16	1.390629
C13	C19	1.493236
C14	H32	1.093532
C14	C26	1.524585
C14	C23	1.512394
C15	C17	1.390951
C15	C18	1.389910
C16	C21	1.386321
C17	H33	1.082837
C18	H34	1.081813
C18	C21	1.379343
C20	C24	1.387391
C20	C25	1.386685
C21	H35	1.080890
C22	C28	1.391393
C22	C27	1.385941
C22	C29	1.498175
C23	H38	1.089049
C23	H37	1.089311
C23	H36	1.088079
C24	C27	1.385880
C25	C28	1.381538
C25	H39	1.082634
C27	H40	1.081168
C28	H41	1.082073
C30	H42	1.090590
C30	H43	1.088794
C30	C31	1.511021
C31	H46	1.090373
C31	H45	1.089554
C31	H44	1.090776

Solvation input


CPCM Dielectric	-0.03796593Eh
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	-2074.26253401	Eh
Nuclear Repulsion	3384.01776668	Eh
Electronic Energy	-5458.28030069	Eh
One Electron Energy	-9580.50112061	Eh
Two Electron Energy	4122.22081992	Eh
Potential Energy	-4141.81025945	Eh
Kinetic Energy	2067.54772543	Eh
Virial Ratio	2.00324772
Dispersion correction	-0.026219978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16874	-23.86709	-0.69835
y	-25.05309	27.01814	1.96505
z	2.13128	-3.32974	-1.19846
μ [Debye]			6.11376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26253401	Eh
Final Single Point Energy	-2074.28875399
CPCM Dielectric	-0.03796593	Eh
Nuclear Repulsion	3384.01776668	Eh
Dispersion correction	-0.026219978	Eh

Report data

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