lactofen_CONF223_octanol

Title:	lactofen_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363259
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_CONF223_octanol
Cl	-1.269639	3.733061	-2.074597
F	-5.514329	1.223593	-0.388589
F	-4.914043	0.020030	1.291113
F	-5.498760	2.065056	1.590086
O	2.131478	-2.109394	0.633974
O	0.457956	3.043723	0.151654
O	0.185598	-4.708496	-0.751364
O	2.256468	-1.796575	-1.580127
O	-0.399018	-2.635373	-0.148623
O	4.839126	-1.368072	-0.050679
O	6.017988	0.333293	0.468129
N	4.964261	-0.188320	0.196636
C	2.543336	0.055225	-0.115926
C	1.778640	-3.478533	0.442400
C	1.518470	2.206431	0.147665
C	3.776334	0.632678	0.163538
C	1.409379	0.848236	-0.128994
C	2.757363	2.782440	0.407436
C	2.336754	-1.388670	-0.454388
C	-0.805430	2.556749	0.301305
C	3.886481	1.994099	0.413904
C	-3.416569	1.684821	0.578222
C	1.765666	-4.136054	1.808933
C	-1.743136	2.841321	-0.682126
C	-1.176850	1.838370	1.427856
C	0.398557	-3.536715	-0.193833
C	-3.053915	2.416021	-0.542573
C	-2.479619	1.398885	1.565333
C	-4.836341	1.245780	0.761737
C	-1.106093	-4.953209	-1.342813
C	-1.100689	-6.354792	-1.893669
H	2.510274	-3.971746	-0.202531
H	0.450661	0.398214	-0.355290
H	2.830826	3.842945	0.607893
H	4.846120	2.443906	0.623710
H	2.751667	-4.067339	2.267456
H	1.518035	-5.191995	1.711174
H	1.035912	-3.670688	2.471764
H	-0.447772	1.624889	2.199271
H	-3.769320	2.653964	-1.317894
H	-2.750722	0.838937	2.450478
H	-1.284880	-4.221064	-2.132666
H	-1.881315	-4.831648	-0.583645
H	-0.931185	-7.095693	-1.111892
H	-0.343535	-6.482757	-2.667776
H	-2.072392	-6.561910	-2.342486

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	1.719993
F2	C29	1.335444
F3	C29	1.337438
F4	C29	1.340214
O5	C14	1.426793
O5	C19	1.321406
O6	C15	1.351208
O6	C20	1.362235
O7	C26	1.315014
O7	C30	1.441583
O8	C19	1.200050
O9	C26	1.204403
O10	N12	1.211874
O11	N12	1.206702
N12	C16	1.444404
C13	C17	1.383798
C13	C16	1.389905
C13	C19	1.497353
C14	C26	1.520791
C14	C23	1.516547
C14	H32	1.092924
C15	C18	1.390728
C15	C17	1.390372
C16	C21	1.388626
C17	H33	1.082991
C18	H34	1.081781
C18	C21	1.377110
C20	C24	1.388312
C20	C25	1.386773
C21	H35	1.080394
C22	C28	1.390691
C22	C29	1.497393
C22	C27	1.386489
C23	H36	1.089570
C23	H38	1.090161
C23	H37	1.088985
C24	C27	1.385098
C25	C28	1.381758
C25	H39	1.082686
C27	H40	1.081455
C28	H41	1.081906
C30	C31	1.505957
C30	H42	1.091727
C30	H43	1.091825
C31	H44	1.090340
C31	H45	1.090366
C31	H46	1.090202

Solvation input


CPCM Dielectric	-0.03682754Eh
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	-2074.26702974	Eh
Nuclear Repulsion	3307.21083558	Eh
Electronic Energy	-5381.47786532	Eh
One Electron Energy	-9428.01570184	Eh
Two Electron Energy	4046.53783651	Eh
Potential Energy	-4141.81998024	Eh
Kinetic Energy	2067.55295050	Eh
Virial Ratio	2.00324736
Dispersion correction	-0.023087237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99081	-20.01944	-1.02863
y	-40.25462	39.99296	-0.26166
z	2.19800	-0.87985	1.31815
μ [Debye]			4.30162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26702974	Eh
Final Single Point Energy	-2074.29011698
CPCM Dielectric	-0.03682754	Eh
Nuclear Repulsion	3307.21083558	Eh
Dispersion correction	-0.023087237	Eh

Report data

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