lactofen_CONF221_octanol

Title:	lactofen_CONF221_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363261
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_CONF221_octanol
Cl	-1.431920	2.531362	2.912715
F	-5.428519	1.599441	-1.767858
F	-5.163710	-0.171586	-0.582057
F	-5.883518	1.635812	0.332531
O	2.633231	-2.269639	0.175889
O	0.276319	2.657152	0.590137
O	0.173043	-2.982819	0.085333
O	2.080355	-1.798655	-1.947463
O	0.589935	-5.169037	-0.127058
O	4.921194	-1.115418	-1.126688
O	6.002081	0.662990	-0.655419
N	4.976019	0.034829	-0.751000
C	2.541912	-0.025382	-0.437686
C	2.441346	-3.670008	-0.025439
C	1.379617	1.962580	0.235220
C	3.735184	0.687194	-0.403182
C	1.359375	0.615731	-0.109049
C	2.577887	2.668973	0.268258
C	2.425050	-1.462205	-0.849045
C	-0.977804	2.235092	0.275558
C	3.755374	2.029153	-0.046924
C	-3.608756	1.561564	-0.276912
C	3.176419	-4.397019	1.082899
C	-1.915018	2.172942	1.300444
C	-1.359879	1.949351	-1.026706
C	0.962566	-4.027382	-0.029303
C	-3.231927	1.845239	1.027320
C	-2.670547	1.604537	-1.301711
C	-5.021834	1.162016	-0.572230
C	-1.252148	-3.191933	0.052578
C	-1.912913	-1.840767	-0.051719
H	2.852505	-3.973638	-0.993285
H	0.433277	0.055481	-0.114587
H	2.582193	3.715838	0.540067
H	4.682544	2.582968	-0.024260
H	4.235392	-4.143625	1.053309
H	3.089547	-5.471945	0.940550
H	2.782431	-4.144723	2.067424
H	-0.636895	2.007254	-1.830579
H	-3.943539	1.809253	1.841098
H	-2.945870	1.385317	-2.324560
H	-1.555202	-3.713215	0.963073
H	-1.512043	-3.819297	-0.802121
H	-1.667376	-1.201425	0.797079
H	-2.993933	-1.976279	-0.063303
H	-1.631945	-1.331507	-0.974078

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	1.720833
F2	C29	1.336510
F3	C29	1.341164
F4	C29	1.336254
O5	C14	1.427721
O5	C19	1.321279
O6	C20	1.360117
O6	C15	1.351171
O7	C30	1.440823
O7	C26	1.314382
O8	C19	1.199390
O9	C26	1.204901
O10	N12	1.211287
O11	N12	1.206866
N12	C16	1.444378
C13	C16	1.390271
C13	C17	1.384710
C13	C19	1.499111
C14	C23	1.515682
C14	H32	1.094518
C14	C26	1.521355
C15	C18	1.391378
C15	C17	1.390300
C16	C21	1.388590
C17	H33	1.082390
C18	C21	1.376657
C18	H34	1.081584
C20	C25	1.386911
C20	C24	1.390188
C21	H35	1.080217
C22	C28	1.390070
C22	C27	1.386900
C22	C29	1.497879
C23	H37	1.087785
C23	H36	1.089269
C23	H38	1.090032
C24	C27	1.384282
C25	H39	1.082714
C25	C28	1.382886
C27	H40	1.081629
C28	H41	1.081702
C30	H42	1.092052
C30	C31	1.507693
C30	H43	1.091623
C31	H45	1.089542
C31	H44	1.090644
C31	H46	1.090429

Solvation input


CPCM Dielectric	-0.03779688Eh
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	-2074.26504522	Eh
Nuclear Repulsion	3384.25686245	Eh
Electronic Energy	-5458.52190767	Eh
One Electron Energy	-9580.16405547	Eh
Two Electron Energy	4121.64214780	Eh
Potential Energy	-4141.80216992	Eh
Kinetic Energy	2067.53712471	Eh
Virial Ratio	2.00325407
Dispersion correction	-0.026915070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.88153	-22.11499	-1.23346
y	-23.31194	25.20179	1.88985
z	-1.00899	1.93890	0.92991
μ [Debye]			6.20412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26504522	Eh
Final Single Point Energy	-2074.29196029
CPCM Dielectric	-0.03779688	Eh
Nuclear Repulsion	3384.25686245	Eh
Dispersion correction	-0.026915070	Eh

Report data

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