lactofen_CONF94_water

Title:	lactofen_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363026
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_CONF94_water
Cl	-0.380448	2.689177	-2.151433
F	-5.590990	1.555671	-0.807048
F	-4.647626	-0.331592	-1.213680
F	-5.331154	0.122955	0.772978
O	2.199507	-2.010731	0.801030
O	0.295347	2.942571	0.707252
O	-0.245888	-2.337980	0.124599
O	2.365487	-1.736827	-1.421133
O	-0.174089	-4.576799	0.124726
O	4.952540	-1.081212	-0.163428
O	5.982055	0.762981	-0.477898
N	4.982498	0.128753	-0.238539
C	2.548290	0.148158	0.017827
C	1.812877	-3.380260	0.669857
C	1.412258	2.211611	0.467139
C	3.749998	0.843551	-0.014162
C	1.375726	0.836942	0.267683
C	2.618885	2.902383	0.442475
C	2.400871	-1.307438	-0.299746
C	-0.927259	2.371538	0.470081
C	3.788285	2.214913	0.201734
C	-3.407549	1.247569	-0.002841
C	2.055190	-4.050798	2.007852
C	-1.376719	2.199442	-0.836321
C	-1.721756	1.988813	1.533073
C	0.349742	-3.499381	0.269316
C	-2.614259	1.636110	-1.076253
C	-2.969395	1.430483	1.299743
C	-4.745303	0.646488	-0.303925
C	-1.655517	-2.292111	-0.182413
C	-2.484796	-2.361234	1.076381
H	2.411018	-3.873555	-0.100985
H	0.439097	0.296029	0.298512
H	2.639217	3.970625	0.609477
H	4.725683	2.751909	0.190531
H	3.105556	-3.966690	2.281518
H	1.815040	-5.109204	1.938009
H	1.448145	-3.609062	2.797472
H	-1.363098	2.126399	2.544429
H	-2.946819	1.504401	-2.097779
H	-3.575999	1.137472	2.144797
H	-1.913420	-3.086063	-0.883110
H	-1.790619	-1.337853	-0.687987
H	-3.538916	-2.277222	0.813301
H	-2.241584	-1.545912	1.757786
H	-2.351123	-3.306852	1.601440

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	1.721022
F2	C29	1.339751
F3	C29	1.339341
F4	C29	1.333052
O5	C14	1.429090
O5	C19	1.321694
O6	C15	1.356262
O6	C20	1.370071
O7	C30	1.443404
O7	C26	1.313229
O8	C19	1.201306
O9	C26	1.206704
O10	N12	1.212664
O11	N12	1.207747
N12	C16	1.442338
C13	C17	1.382663
C13	C16	1.388775
C13	C19	1.497112
C14	C23	1.516103
C14	C26	1.521640
C14	H32	1.093302
C15	C17	1.389544
C15	C18	1.390584
C16	C21	1.388780
C17	H33	1.082040
C18	H34	1.081408
C18	C21	1.377704
C20	C25	1.381179
C20	C24	1.392235
C21	H35	1.080373
C22	C29	1.497176
C22	C28	1.386420
C22	C27	1.390139
C23	H36	1.088685
C23	H38	1.089557
C23	H37	1.087554
C24	C27	1.380730
C25	H39	1.081853
C25	C28	1.386643
C27	H40	1.082339
C28	H41	1.080713
C30	H43	1.088332
C30	H42	1.089885
C30	C31	1.508988
C31	H45	1.090053
C31	H46	1.089839
C31	H44	1.089696

Solvation input


CPCM Dielectric	-0.04660060Eh
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	-2074.25465407	Eh
Nuclear Repulsion	3469.59714632	Eh
Electronic Energy	-5543.85180039	Eh
One Electron Energy	-9750.73958927	Eh
Two Electron Energy	4206.88778888	Eh
Potential Energy	-4141.79821001	Eh
Kinetic Energy	2067.54355594	Eh
Virial Ratio	2.00324593
Dispersion correction	-0.028511670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12020	-14.14176	-2.02156
y	-20.79651	22.98906	2.19256
z	16.92396	-14.56830	2.35567
μ [Debye]			9.65990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25465407	Eh
Final Single Point Energy	-2074.28316574
CPCM Dielectric	-0.0466006	Eh
Nuclear Repulsion	3469.59714632	Eh
Dispersion correction	-0.028511670	Eh

Report data

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