lactofen_CONF209_water

Title:	lactofen_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363115
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_CONF209_water
Cl	-2.068399	1.084840	2.307265
F	-5.459542	4.968721	1.295491
F	-3.946161	6.088384	0.260064
F	-5.562575	5.202246	-0.841988
O	2.594274	-2.720602	0.487432
O	-1.536157	0.414779	-0.502985
O	2.955554	-5.944269	-0.914479
O	2.982283	-2.347593	-1.688553
O	1.135999	-4.643991	-0.734748
O	4.549785	-0.551449	0.065197
O	4.550569	1.582069	0.112351
N	3.982736	0.520353	0.022900
C	1.885279	-0.685011	-0.387035
C	3.170284	-4.023223	0.394520
C	-0.192442	0.511740	-0.373660
C	2.549722	0.513265	-0.136709
C	0.510868	-0.683043	-0.501477
C	0.474357	1.708171	-0.137957
C	2.581137	-1.989459	-0.613425
C	-2.305355	1.535015	-0.334660
C	1.849279	1.702485	-0.017491
C	-3.910226	3.757107	-0.000835
C	3.227034	-4.590341	1.800167
C	-2.651454	1.956379	0.943338
C	-2.763233	2.221754	-1.443652
C	2.292319	-4.888090	-0.493950
C	-3.455444	3.069007	1.116185
C	-3.568730	3.334928	-1.278965
C	-4.725556	5.000362	0.179099
C	2.261423	-6.939510	-1.695146
C	1.485578	-7.894885	-0.821121
H	4.177542	-3.957794	-0.024554
H	-0.024926	-1.604167	-0.696121
H	-0.054910	2.646670	-0.046767
H	2.363427	2.632535	0.176812
H	3.683868	-5.578013	1.783763
H	2.232103	-4.677131	2.236538
H	3.837444	-3.951127	2.436568
H	-2.489557	1.881986	-2.433589
H	-3.712847	3.384771	2.118190
H	-3.916784	3.862423	-2.156235
H	3.051963	-7.460024	-2.231457
H	1.620694	-6.453619	-2.431486
H	0.663462	-7.405275	-0.300455
H	2.131933	-8.371164	-0.084161
H	1.061487	-8.679359	-1.448328

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	1.720416
F2	C29	1.336438
F3	C29	1.340822
F4	C29	1.335656
O5	C19	1.321601
O5	C14	1.427320
O6	C15	1.353402
O6	C20	1.369280
O7	C26	1.316146
O7	C30	1.442832
O8	C19	1.202114
O9	C26	1.206086
O10	N12	1.213298
O11	N12	1.207343
N12	C16	1.441893
C13	C16	1.392843
C13	C19	1.495679
C13	C17	1.379169
C14	C23	1.516802
C14	H32	1.092919
C14	C26	1.519275
C15	C17	1.392296
C15	C18	1.389829
C16	C21	1.385308
C17	H33	1.083250
C18	H34	1.081305
C18	C21	1.380201
C20	C24	1.389464
C20	C25	1.382435
C21	H35	1.080322
C22	C27	1.388540
C22	C29	1.497606
C22	C28	1.388694
C23	H38	1.089129
C23	H36	1.088330
C23	H37	1.089881
C24	C27	1.383552
C25	C28	1.383873
C25	H39	1.081811
C27	H40	1.081655
C28	H41	1.081201
C30	C31	1.509502
C30	H43	1.090330
C30	H42	1.087896
C31	H45	1.089829
C31	H46	1.090248
C31	H44	1.089351

Solvation input


CPCM Dielectric	-0.04481491Eh
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	-2074.25620272	Eh
Nuclear Repulsion	3207.34903802	Eh
Electronic Energy	-5281.60524074	Eh
One Electron Energy	-9228.25404407	Eh
Two Electron Energy	3946.64880333	Eh
Potential Energy	-4141.80218586	Eh
Kinetic Energy	2067.54598314	Eh
Virial Ratio	2.00324550
Dispersion correction	-0.023219220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.22852	-32.66779	-1.43927
y	-57.89632	57.13534	-0.76098
z	-6.62866	6.78054	0.15188
μ [Debye]			4.15617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25620272	Eh
Final Single Point Energy	-2074.27942194
CPCM Dielectric	-0.04481491	Eh
Nuclear Repulsion	3207.34903802	Eh
Dispersion correction	-0.023219220	Eh

Report data

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