lactofen_CONF354_octanol

Title:	lactofen_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363207
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_CONF354_octanol
Cl	-1.279016	2.329606	2.865819
F	-5.414768	1.715092	-1.782093
F	-5.128658	-0.062905	-0.608325
F	-5.828069	1.741891	0.327183
O	2.676667	-2.224265	0.077043
O	0.323018	2.770912	0.494548
O	0.222918	-3.021057	0.160146
O	1.951542	-1.735362	-1.985639
O	0.661085	-5.048606	-0.689491
O	4.890573	-1.070272	-1.263307
O	6.021443	0.542558	-0.441552
N	4.975073	0.007750	-0.716199
C	2.529419	0.027194	-0.498873
C	2.490504	-3.620596	-0.152666
C	1.412638	2.038625	0.179610
C	3.746089	0.689184	-0.381969
C	1.356376	0.706129	-0.214322
C	2.634815	2.693162	0.299790
C	2.383920	-1.403786	-0.916171
C	-0.936574	2.347486	0.196830
C	3.800694	2.016604	0.021564
C	-3.567692	1.666459	-0.324022
C	3.108894	-4.357010	1.019924
C	-1.825305	2.144318	1.245248
C	-1.361786	2.191577	-1.112262
C	1.018099	-3.974889	-0.275503
C	-3.144415	1.813489	0.989303
C	-2.675120	1.843831	-1.373723
C	-4.986282	1.269852	-0.597597
C	-1.199306	-3.248446	0.167093
C	-1.633323	-3.961085	1.424666
H	2.985672	-3.920023	-1.080286
H	0.410664	0.183778	-0.285723
H	2.666243	3.730048	0.606523
H	4.746245	2.532880	0.103978
H	4.171964	-4.127531	1.088493
H	3.009701	-5.431641	0.873974
H	2.629306	-4.091054	1.962252
H	-0.670124	2.355451	-1.928758
H	-3.823118	1.671566	1.819609
H	-2.987549	1.728661	-2.402405
H	-1.497658	-3.792156	-0.729929
H	-1.635044	-2.251817	0.114536
H	-2.721293	-4.036697	1.433852
H	-1.332145	-3.410000	2.316201
H	-1.230240	-4.971762	1.486671

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	1.720178
F2	C29	1.335990
F3	C29	1.340383
F4	C29	1.336654
O5	C14	1.427292
O5	C19	1.321121
O6	C20	1.361799
O6	C15	1.350075
O7	C30	1.440304
O7	C26	1.316016
O8	C19	1.200273
O9	C26	1.204871
O10	N12	1.211858
O11	N12	1.206789
N12	C16	1.444460
C13	C16	1.390030
C13	C17	1.384901
C13	C19	1.497669
C14	C23	1.516469
C14	H32	1.093310
C14	C26	1.519404
C15	C18	1.391610
C15	C17	1.390645
C16	C21	1.388476
C17	H33	1.082737
C18	C21	1.376377
C18	H34	1.081760
C20	C24	1.389352
C20	C25	1.385220
C21	H35	1.080463
C22	C29	1.498178
C22	C28	1.389251
C22	C27	1.387661
C23	H37	1.089024
C23	H36	1.089716
C23	H38	1.090284
C24	C27	1.383838
C25	C28	1.383523
C25	H39	1.082551
C27	H40	1.081752
C28	H41	1.081232
C30	C31	1.509210
C30	H43	1.088990
C30	H42	1.090543
C31	H45	1.090522
C31	H44	1.090633
C31	H46	1.089857

Solvation input


CPCM Dielectric	-0.03800007Eh
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	-2074.26504121	Eh
Nuclear Repulsion	3349.96500000	Eh
Electronic Energy	-5424.23004121	Eh
One Electron Energy	-9511.92049917	Eh
Two Electron Energy	4087.69045796	Eh
Potential Energy	-4141.81225451	Eh
Kinetic Energy	2067.54721330	Eh
Virial Ratio	2.00324918
Dispersion correction	-0.024298136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07118	-22.29266	-1.22147
y	-28.27627	30.13737	1.86110
z	3.14548	-1.82188	1.32360
μ [Debye]			6.58303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26504121	Eh
Final Single Point Energy	-2074.28933934
CPCM Dielectric	-0.03800007	Eh
Nuclear Repulsion	3349.965	Eh
Dispersion correction	-0.024298136	Eh

Report data

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