lactofen_CONF267_water

Title:	lactofen_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363081
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_CONF267_water
Cl	-1.264315	3.221202	-2.058729
F	-4.925795	-0.382078	1.599719
F	-5.665713	1.334651	0.538256
F	-4.973435	-0.380851	-0.552191
O	2.487508	-2.254610	0.327420
O	0.368403	2.766520	0.311211
O	-0.022136	-2.486095	-0.106736
O	2.415041	-1.724824	-1.850741
O	0.105776	-4.582125	-0.891214
O	5.086711	-1.231937	-0.344712
O	6.085594	0.388650	0.621108
N	5.098802	-0.125527	0.151903
C	2.681781	-0.006433	-0.226617
C	2.062218	-3.590665	0.054243
C	1.498649	2.022602	0.249442
C	3.858273	0.610541	0.179213
C	1.497923	0.708039	-0.199544
C	2.681212	2.642673	0.637155
C	2.562481	-1.420953	-0.697362
C	-0.843954	2.134093	0.367093
C	3.862337	1.934197	0.599676
C	-3.348260	0.967899	0.481730
C	2.245943	-4.395896	1.325518
C	-1.734165	2.295417	-0.687740
C	-1.201442	1.377995	1.469520
C	0.604809	-3.608511	-0.382856
C	-2.991147	1.721486	-0.630209
C	-2.455381	0.793098	1.529685
C	-4.725128	0.379657	0.523167
C	-1.412383	-2.338275	-0.462340
C	-2.321020	-2.869200	0.619529
H	2.661147	-4.027484	-0.748278
H	0.580088	0.234719	-0.524262
H	2.672957	3.671363	0.970466
H	4.779499	2.417106	0.903941
H	3.294416	-4.391923	1.620893
H	1.954615	-5.429526	1.149055
H	1.645696	-4.001640	2.145157
H	-0.502944	1.253364	2.286931
H	-3.676675	1.863917	-1.455764
H	-2.716472	0.211762	2.402502
H	-1.604915	-2.817844	-1.422252
H	-1.544942	-1.264716	-0.590459
H	-3.355681	-2.675016	0.336834
H	-2.135131	-2.376743	1.574229
H	-2.211741	-3.945217	0.754184

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	1.719723
F2	C29	1.333968
F3	C29	1.340500
F4	C29	1.340307
O5	C14	1.428475
O5	C19	1.323172
O6	C15	1.354506
O6	C20	1.368538
O7	C30	1.442599
O7	C26	1.314960
O8	C19	1.201815
O9	C26	1.206394
O10	N12	1.212813
O11	N12	1.207597
N12	C16	1.442725
C13	C16	1.389060
C13	C17	1.383012
C13	C19	1.495560
C14	C23	1.516012
C14	C26	1.521649
C14	H32	1.092505
C15	C17	1.389124
C15	C18	1.390419
C16	C21	1.388838
C17	H33	1.082541
C18	C21	1.377824
C18	H34	1.081373
C20	C24	1.389667
C20	C25	1.383773
C21	H35	1.080261
C22	C28	1.387803
C22	C29	1.497835
C22	C27	1.389903
C23	H36	1.089292
C23	H38	1.089744
C23	H37	1.088302
C24	C27	1.383008
C25	C28	1.384950
C25	H39	1.082402
C27	H40	1.082486
C28	H41	1.080708
C30	H43	1.089273
C30	H42	1.090177
C30	C31	1.509286
C31	H45	1.090193
C31	H46	1.089902
C31	H44	1.090022

Solvation input


CPCM Dielectric	-0.04760002Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2074.25448291	Eh
Nuclear Repulsion	3442.43915182	Eh
Electronic Energy	-5516.69363473	Eh
One Electron Energy	-9696.09029918	Eh
Two Electron Energy	4179.39666445	Eh
Potential Energy	-4141.78271094	Eh
Kinetic Energy	2067.52822803	Eh
Virial Ratio	2.00325328
Dispersion correction	-0.028189195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.68640	-17.30095	-1.61455
y	-23.82196	25.62868	1.80673
z	10.20019	-7.83195	2.36824
μ [Debye]			8.61201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25448291	Eh
Final Single Point Energy	-2074.2826721
CPCM Dielectric	-0.04760002	Eh
Nuclear Repulsion	3442.43915182	Eh
Dispersion correction	-0.028189195	Eh

Report data

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