lactofen_CONF199_octanol

Title:	lactofen_CONF199_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363275
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_CONF199_octanol
Cl	-1.996586	0.871258	2.102040
F	-5.548084	4.653145	1.413094
F	-4.033541	5.959704	0.629618
F	-5.570274	5.197622	-0.666780
O	2.655607	-2.673935	0.440245
O	-1.426943	0.484646	-0.755758
O	2.782773	-5.985345	-0.806559
O	3.072830	-2.333947	-1.736800
O	1.106877	-4.496895	-0.778880
O	4.621635	-0.538947	0.068140
O	4.615713	1.585429	0.267598
N	4.057036	0.533399	0.074610
C	1.973718	-0.647167	-0.469312
C	3.166525	-4.002249	0.366911
C	-0.094688	0.566688	-0.542211
C	2.631150	0.539167	-0.152375
C	0.607499	-0.629180	-0.661644
C	0.565663	1.750601	-0.234012
C	2.664887	-1.960199	-0.672269
C	-2.221014	1.563532	-0.491739
C	1.932034	1.730152	-0.039385
C	-3.900941	3.693580	0.037162
C	3.231502	-4.535506	1.785930
C	-2.586927	1.853793	0.818113
C	-2.697079	2.337776	-1.533515
C	2.222592	-4.837875	-0.483571
C	-3.423441	2.920300	1.087102
C	-3.542438	3.403452	-1.272082
C	-4.768318	4.874618	0.349846
C	2.004887	-6.951701	-1.539180
C	1.094828	-7.745693	-0.632717
H	4.164915	-4.000422	-0.078876
H	0.075588	-1.541386	-0.904361
H	0.037265	2.690217	-0.145030
H	2.442919	2.650551	0.204623
H	2.244348	-4.565973	2.247875
H	3.882252	-3.906200	2.392345
H	3.645658	-5.542140	1.789911
H	-2.408980	2.100566	-2.549479
H	-3.694667	3.135061	2.111885
H	-3.907207	3.996655	-2.099426
H	2.746523	-7.598341	-2.004819
H	1.446764	-6.455024	-2.333936
H	0.313016	-7.130162	-0.188354
H	1.655203	-8.230278	0.167297
H	0.608043	-8.527306	-1.217421

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	1.721147
F2	C29	1.337005
F3	C29	1.339993
F4	C29	1.334539
O5	C19	1.321814
O5	C14	1.425073
O6	C15	1.351753
O6	C20	1.365375
O7	C26	1.317122
O7	C30	1.440723
O8	C19	1.199721
O9	C26	1.203451
O10	N12	1.211916
O11	N12	1.206703
N12	C16	1.443851
C13	C16	1.392858
C13	C19	1.497651
C13	C17	1.379808
C14	H32	1.093395
C14	C23	1.517300
C14	C26	1.520723
C15	C18	1.390216
C15	C17	1.391916
C16	C21	1.385632
C17	H33	1.083495
C18	H34	1.081666
C18	C21	1.380314
C20	C24	1.390632
C20	C25	1.382530
C21	H35	1.080591
C22	C27	1.388648
C22	C29	1.498321
C22	C28	1.388099
C23	H37	1.089606
C23	H38	1.088510
C23	H36	1.090319
C24	C27	1.381864
C25	H39	1.082337
C25	C28	1.385151
C27	H40	1.081603
C28	H41	1.081408
C30	H43	1.090792
C30	H42	1.088571
C30	C31	1.510068
C31	H46	1.090760
C31	H44	1.089755
C31	H45	1.090351

Solvation input


CPCM Dielectric	-0.03699717Eh
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	-2074.26614736	Eh
Nuclear Repulsion	3215.94198783	Eh
Electronic Energy	-5290.20813519	Eh
One Electron Energy	-9245.42356815	Eh
Two Electron Energy	3955.21543296	Eh
Potential Energy	-4141.82618022	Eh
Kinetic Energy	2067.56003287	Eh
Virial Ratio	2.00324349
Dispersion correction	-0.023280546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.93875	-31.41602	-1.47727
y	-56.27383	55.50020	-0.77363
z	-6.47914	6.56682	0.08769
μ [Debye]			4.24452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26614736	Eh
Final Single Point Energy	-2074.2894279
CPCM Dielectric	-0.03699717	Eh
Nuclear Repulsion	3215.94198783	Eh
Dispersion correction	-0.023280546	Eh

Report data

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