lactofen_CONF6_octanol

Title:	lactofen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363175
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_CONF6_octanol
Cl	-0.265580	2.118346	2.471674
F	-4.315640	-0.666942	0.163014
F	-5.339634	1.019500	1.010095
F	-5.266497	0.769450	-1.123810
O	1.984380	-1.760875	0.466851
O	0.410622	3.285438	-0.149073
O	-0.677389	-4.014626	-0.144574
O	2.062363	-1.662877	-1.773423
O	-0.620015	-1.779282	-0.065416
O	5.995389	0.574342	-0.301906
O	4.750639	-1.152880	-0.454192
N	4.912953	0.045260	-0.369983
C	2.481623	0.294411	-0.481312
C	1.367989	-3.045481	0.445166
C	1.483467	2.463097	-0.237950
C	3.733658	0.876768	-0.345320
C	1.355691	1.095236	-0.440375
C	2.740750	3.045672	-0.116450
C	2.202362	-1.161980	-0.692869
C	-0.827542	2.707242	-0.097711
C	3.864681	2.249947	-0.174836
C	-3.274542	1.421560	-0.043670
C	1.484852	-3.628024	1.841242
C	-1.265283	2.090688	1.071648
C	-1.633868	2.717273	-1.218896
C	-0.087515	-2.854498	0.040521
C	-2.481505	1.437077	1.098524
C	-2.864622	2.079534	-1.192810
C	-4.553214	0.641862	-0.004471
C	-2.068613	-4.033928	-0.522600
C	-2.249197	-3.834079	-2.007571
H	1.864536	-3.702833	-0.273684
H	0.384721	0.633983	-0.559894
H	2.835625	4.113014	0.031735
H	4.839692	2.704413	-0.073783
H	0.973429	-3.010850	2.580055
H	2.534174	-3.713280	2.121521
H	1.053973	-4.627114	1.868082
H	-1.289847	3.207511	-2.120116
H	-2.794365	0.936806	2.006137
H	-3.473356	2.088854	-2.085677
H	-2.623346	-3.292058	0.053172
H	-2.416437	-5.020016	-0.220473
H	-1.693590	-4.577227	-2.579685
H	-1.941610	-2.840996	-2.333646
H	-3.305805	-3.949708	-2.252572

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	1.720536
F2	C29	1.340694
F3	C29	1.338062
F4	C29	1.333406
O5	C14	1.424998
O5	C19	1.323307
O6	C15	1.354673
O6	C20	1.367479
O7	C26	1.314575
O7	C30	1.441798
O8	C19	1.199206
O9	C26	1.204520
O10	N12	1.206744
O11	N12	1.212013
N12	C16	1.443174
C13	C16	1.387525
C13	C17	1.382288
C13	C19	1.497938
C14	C26	1.522729
C14	C23	1.517248
C14	H32	1.093351
C15	C17	1.388649
C15	C18	1.391013
C16	C21	1.389911
C17	H33	1.081583
C18	C21	1.378335
C18	H34	1.081748
C20	C25	1.381057
C20	C24	1.392536
C21	H35	1.080462
C22	C27	1.390595
C22	C28	1.386177
C22	C29	1.498155
C23	H37	1.089450
C23	H36	1.090093
C23	H38	1.088374
C24	C27	1.380987
C25	H39	1.082073
C25	C28	1.386415
C27	H40	1.082550
C28	H41	1.080674
C30	H43	1.088408
C30	C31	1.509201
C30	H42	1.090694
C31	H46	1.090787
C31	H45	1.089563
C31	H44	1.090084

Solvation input


CPCM Dielectric	-0.03462286Eh
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	-2074.26378540	Eh
Nuclear Repulsion	3458.98125756	Eh
Electronic Energy	-5533.24504296	Eh
One Electron Energy	-9732.11882825	Eh
Two Electron Energy	4198.87378529	Eh
Potential Energy	-4141.82844109	Eh
Kinetic Energy	2067.56465569	Eh
Virial Ratio	2.00324011
Dispersion correction	-0.025865747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97528	-11.87751	-1.90223
y	-24.30361	24.74208	0.43847
z	-7.08481	7.45237	0.36756
μ [Debye]			5.04907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2637854	Eh
Final Single Point Energy	-2074.28965115
CPCM Dielectric	-0.03462286	Eh
Nuclear Repulsion	3458.98125756	Eh
Dispersion correction	-0.025865747	Eh

Report data

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