lactofen_CONF218_octanol

Title:	lactofen_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363264
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_CONF218_octanol
Cl	-1.180987	3.818210	-2.042699
F	-5.697856	2.183517	0.099453
F	-5.049667	0.151208	-0.140591
F	-5.225524	0.994900	1.827875
O	2.191923	-2.120384	0.566334
O	0.485857	3.016613	0.186093
O	-0.048727	-4.687767	-0.407626
O	2.301939	-1.789786	-1.649827
O	-0.345448	-2.486441	-0.153363
O	4.892378	-1.365580	-0.132321
O	6.059246	0.326948	0.438335
N	5.008850	-0.193311	0.151480
C	2.587098	0.046278	-0.160983
C	1.784282	-3.474796	0.393687
C	1.548578	2.182780	0.163272
C	3.815823	0.620948	0.141416
C	1.448843	0.833815	-0.156875
C	2.783190	2.755581	0.451775
C	2.385725	-1.393996	-0.520952
C	-0.784021	2.534837	0.289780
C	3.916630	1.974134	0.437415
C	-3.424150	1.724124	0.496724
C	1.916148	-4.159510	1.741390
C	-1.699141	2.878886	-0.697446
C	-1.190869	1.776164	1.375838
C	0.343863	-3.472092	-0.095286
C	-3.020932	2.483544	-0.593149
C	-2.507999	1.364178	1.477041
C	-4.849232	1.266039	0.574556
C	-1.414797	-4.867700	-0.834101
C	-1.635296	-6.338576	-1.069600
H	2.419724	-3.976991	-0.341357
H	0.493469	0.387400	-0.402318
H	2.849919	3.808989	0.688823
H	4.872740	2.421794	0.667109
H	2.949051	-4.107991	2.084406
H	1.647946	-5.210857	1.657400
H	1.274329	-3.698153	2.492118
H	-0.480247	1.513950	2.149443
H	-3.718712	2.768608	-1.369218
H	-2.802609	0.772622	2.333372
H	-1.584608	-4.293303	-1.746539
H	-2.088228	-4.490035	-0.062575
H	-1.469067	-6.922230	-0.163761
H	-0.990763	-6.725905	-1.858866
H	-2.668836	-6.494364	-1.379228

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	1.720616
F2	C29	1.337031
F3	C29	1.339574
F4	C29	1.336383
O5	C14	1.424925
O5	C19	1.321889
O6	C15	1.350990
O6	C20	1.362149
O7	C26	1.315123
O7	C30	1.442361
O8	C19	1.199178
O9	C26	1.204172
O10	N12	1.211744
O11	N12	1.206767
N12	C16	1.444449
C13	C17	1.384144
C13	C16	1.389768
C13	C19	1.498172
C14	C26	1.521154
C14	C23	1.517407
C14	H32	1.093744
C15	C17	1.390017
C15	C18	1.391259
C16	C21	1.388845
C17	H33	1.082713
C18	C21	1.376790
C18	H34	1.081810
C20	C25	1.385869
C20	C24	1.389399
C21	H35	1.080419
C22	C28	1.389214
C22	C29	1.498919
C22	C27	1.388210
C23	H36	1.089588
C23	H38	1.090126
C23	H37	1.088263
C24	C27	1.383584
C25	C28	1.383765
C25	H39	1.082684
C27	H40	1.081869
C28	H41	1.081682
C30	H42	1.091472
C30	C31	1.505841
C30	H43	1.091509
C31	H46	1.090112
C31	H45	1.090132
C31	H44	1.090334

Solvation input


CPCM Dielectric	-0.03665741Eh
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	-2074.26656730	Eh
Nuclear Repulsion	3309.27564346	Eh
Electronic Energy	-5383.54221076	Eh
One Electron Energy	-9432.14386366	Eh
Two Electron Energy	4048.60165290	Eh
Potential Energy	-4141.81151182	Eh
Kinetic Energy	2067.54494452	Eh
Virial Ratio	2.00325102
Dispersion correction	-0.023142625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.34209	-18.58478	-1.24269
y	-40.48578	40.11566	-0.37012
z	5.72116	-4.11240	1.60875
μ [Debye]			5.25198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2665673	Eh
Final Single Point Energy	-2074.28970993
CPCM Dielectric	-0.03665741	Eh
Nuclear Repulsion	3309.27564346	Eh
Dispersion correction	-0.023142625	Eh

Report data

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