lactofen_CONF253_water

Title:	lactofen_CONF253_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363087
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_CONF253_water
Cl	-0.933859	2.915396	2.436783
F	-5.524111	0.952391	0.907098
F	-5.514099	0.970408	-1.241671
F	-4.728472	-0.721471	-0.181081
O	2.351218	-2.105289	-1.003320
O	0.333212	2.925823	-0.196923
O	-0.199149	-2.661743	-0.701244
O	2.038979	-1.955845	1.211341
O	0.271871	-4.637199	0.254013
O	4.874716	-1.307813	0.108957
O	6.003153	0.418843	-0.442159
N	4.961386	-0.132676	-0.180358
C	2.522619	0.005850	-0.033058
C	1.977103	-3.491504	-1.002368
C	1.430695	2.134033	-0.191211
C	3.745175	0.641533	-0.201078
C	1.361993	0.756863	-0.022307
C	2.658348	2.768365	-0.357684
C	2.327200	-1.464828	0.151510
C	-0.907564	2.342948	-0.191149
C	3.814716	2.020128	-0.360381
C	-3.443021	1.243144	-0.163907
C	3.035892	-4.395776	-0.412545
C	-1.630902	2.293184	0.991691
C	-1.444951	1.828809	-1.359064
C	0.595613	-3.665250	-0.380713
C	-2.906218	1.751171	1.009279
C	-2.711942	1.276083	-1.347201
C	-4.804440	0.616994	-0.165101
C	-1.541409	-2.615987	-0.178541
C	-1.582320	-1.993856	1.197129
H	1.868504	-3.723847	-2.064991
H	0.411585	0.256422	0.109374
H	2.704128	3.841761	-0.481240
H	4.766470	2.516650	-0.482333
H	3.138139	-4.296848	0.665414
H	3.997967	-4.185016	-0.877641
H	2.791252	-5.432066	-0.639374
H	-0.869735	1.864854	-2.274946
H	-3.456434	1.729152	1.939790
H	-3.117680	0.876738	-2.266813
H	-1.980414	-3.613769	-0.182850
H	-2.089291	-2.005068	-0.893600
H	-2.620748	-1.923286	1.521072
H	-1.168270	-0.985314	1.193836
H	-1.046374	-2.589984	1.935353

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	1.720845
F2	C29	1.334177
F3	C29	1.336982
F4	C29	1.340714
O5	C14	1.435812
O5	C19	1.320757
O6	C15	1.353304
O6	C20	1.370876
O7	C30	1.441171
O7	C26	1.319626
O8	C19	1.203084
O9	C26	1.205143
O10	N12	1.213327
O11	N12	1.207473
N12	C16	1.441873
C13	C16	1.388152
C13	C17	1.382458
C13	C19	1.495041
C14	C23	1.512162
C14	H32	1.093135
C14	C26	1.524847
C15	C17	1.389189
C15	C18	1.391841
C16	C21	1.389510
C17	H33	1.082154
C18	C21	1.377335
C18	H34	1.081453
C20	C25	1.384612
C20	C24	1.387373
C21	H35	1.080390
C22	C27	1.386584
C22	C28	1.391311
C22	C29	1.498508
C23	H36	1.087307
C23	H37	1.089184
C23	H38	1.088668
C24	C27	1.385828
C25	H39	1.082133
C25	C28	1.382358
C27	H40	1.081237
C28	H41	1.081566
C30	H42	1.090098
C30	H43	1.088442
C30	C31	1.510360
C31	H45	1.090232
C31	H44	1.090070
C31	H46	1.089762

Solvation input


CPCM Dielectric	-0.04768771Eh
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	-2074.25338499	Eh
Nuclear Repulsion	3457.69763474	Eh
Electronic Energy	-5531.95101973	Eh
One Electron Energy	-9727.31961455	Eh
Two Electron Energy	4195.36859482	Eh
Potential Energy	-4141.78028483	Eh
Kinetic Energy	2067.52689984	Eh
Virial Ratio	2.00325340
Dispersion correction	-0.029030783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78756	-20.45267	-1.66511
y	-21.34976	23.59005	2.24029
z	-5.92581	3.76794	-2.15787
μ [Debye]			8.96787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25338499	Eh
Final Single Point Energy	-2074.28241577
CPCM Dielectric	-0.04768771	Eh
Nuclear Repulsion	3457.69763474	Eh
Dispersion correction	-0.029030783	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License