lactofen_CONF279_octanol

Title:	lactofen_CONF279_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363227
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_CONF279_octanol
Cl	-1.748328	1.151013	-2.325081
F	-5.344673	4.995324	1.141540
F	-4.275381	5.563687	-0.637527
F	-5.961005	4.238250	-0.774524
O	3.221105	-2.576443	0.879486
O	-1.434849	0.120917	0.416259
O	1.625276	-4.616713	0.650566
O	2.775203	-2.620613	-1.315194
O	3.255918	-6.022611	0.029899
O	4.691434	-0.444681	-0.313975
O	4.593693	1.641367	0.122335
N	4.076868	0.562577	-0.038197
C	2.023483	-0.786614	0.000430
C	3.858745	-3.852044	0.807397
C	-0.096752	0.294728	0.313406
C	2.643168	0.456684	0.100650
C	0.649072	-0.861122	0.105526
C	0.525715	1.532629	0.420441
C	2.744736	-2.075232	-0.246029
C	-2.260426	1.203578	0.320729
C	1.899778	1.607349	0.311373
C	-3.975549	3.365068	0.125539
C	4.457636	-4.132646	2.171983
C	-2.506883	1.788656	-0.918586
C	-2.884206	1.691674	1.452521
C	2.879466	-4.951213	0.431095
C	-3.360295	2.869552	-1.018558
C	-3.749995	2.770683	1.357644
C	-4.890709	4.541559	-0.027754
C	0.588456	-5.567775	0.342704
C	0.268096	-5.605939	-1.132399
H	4.648466	-3.834004	0.051547
H	0.143669	-1.815944	0.028591
H	-0.037637	2.440529	0.589229
H	2.380996	2.571571	0.389119
H	3.693475	-4.163445	2.949170
H	5.188521	-3.365795	2.426888
H	4.973409	-5.091666	2.157337
H	-2.692651	1.225892	2.410395
H	-3.537497	3.315663	-1.988764
H	-4.224935	3.136363	2.257050
H	-0.270430	-5.218972	0.913357
H	0.863702	-6.553399	0.720622
H	1.086148	-6.010506	-1.726904
H	0.017919	-4.615303	-1.512501
H	-0.601058	-6.247037	-1.285601

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	1.720530
F2	C29	1.333879
F3	C29	1.339850
F4	C29	1.339849
O5	C19	1.320956
O5	C14	1.427914
O6	C15	1.353253
O6	C20	1.364866
O7	C30	1.440241
O7	C26	1.316454
O8	C19	1.200618
O9	C26	1.204395
O10	N12	1.211740
O11	N12	1.206924
N12	C16	1.444295
C13	C17	1.380436
C13	C19	1.497159
C13	C16	1.392783
C14	C23	1.516411
C14	C26	1.519461
C14	H32	1.093295
C15	C18	1.389720
C15	C17	1.391207
C16	C21	1.386024
C17	H33	1.083068
C18	H34	1.081729
C18	C21	1.380409
C20	C25	1.381410
C20	C24	1.392465
C21	H35	1.080435
C22	C29	1.498382
C22	C28	1.386453
C22	C27	1.390335
C23	H37	1.089601
C23	H38	1.089016
C23	H36	1.090372
C24	C27	1.380812
C25	C28	1.386670
C25	H39	1.082206
C27	H40	1.082458
C28	H41	1.080843
C30	H43	1.090888
C30	H42	1.088574
C30	C31	1.509972
C31	H45	1.090149
C31	H46	1.090828
C31	H44	1.089183

Solvation input


CPCM Dielectric	-0.03855737Eh
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	-2074.26496677	Eh
Nuclear Repulsion	3258.88715137	Eh
Electronic Energy	-5333.15211814	Eh
One Electron Energy	-9330.26699713	Eh
Two Electron Energy	3997.11487899	Eh
Potential Energy	-4141.81531321	Eh
Kinetic Energy	2067.55034644	Eh
Virial Ratio	2.00324762
Dispersion correction	-0.024290892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.07789	-30.74203	-2.66415
y	-47.45545	48.08542	0.62997
z	11.52449	-9.30342	2.22107
μ [Debye]			8.96059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26496677	Eh
Final Single Point Energy	-2074.28925766
CPCM Dielectric	-0.03855737	Eh
Nuclear Repulsion	3258.88715137	Eh
Dispersion correction	-0.024290892	Eh

Report data

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