lactofen_CONF253_octanol

Title:	lactofen_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363240
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_octanol
Cl	-0.886512	2.880519	2.416446
F	-5.532417	1.025407	0.900862
F	-5.538757	1.040036	-1.249435
F	-4.749569	-0.653568	-0.190430
O	2.345680	-2.105306	-0.994973
O	0.335911	2.941067	-0.237491
O	-0.190811	-2.703726	-0.668257
O	2.019301	-1.947807	1.216270
O	0.311224	-4.691700	0.240522
O	4.860098	-1.309278	0.129747
O	5.991275	0.410896	-0.435048
N	4.949853	-0.138831	-0.171786
C	2.507896	0.009010	-0.035458
C	1.996824	-3.496530	-0.991240
C	1.424781	2.141309	-0.215033
C	3.733881	0.638907	-0.200943
C	1.349041	0.765415	-0.036951
C	2.656754	2.768749	-0.377122
C	2.311160	-1.461910	0.157162
C	-0.909388	2.378888	-0.225010
C	3.809936	2.016261	-0.368178
C	-3.457854	1.306768	-0.186244
C	3.072384	-4.380718	-0.399981
C	-1.614176	2.304168	0.968557
C	-1.476289	1.912177	-1.399078
C	0.620249	-3.701405	-0.368197
C	-2.894018	1.772730	0.992118
C	-2.750218	1.375271	-1.382031
C	-4.822514	0.685649	-0.177249
C	-1.530739	-2.696003	-0.144411
C	-1.581681	-2.116785	1.249865
H	1.892799	-3.732550	-2.054184
H	0.395888	0.268246	0.092409
H	2.706904	3.841612	-0.506827
H	4.764723	2.507841	-0.488193
H	3.175042	-4.273560	0.677749
H	4.030805	-4.157546	-0.868213
H	2.844631	-5.423170	-0.618908
H	-0.918337	1.973632	-2.324673
H	-3.427627	1.726823	1.931768
H	-3.178542	1.014759	-2.307826
H	-1.956077	-3.699814	-0.177982
H	-2.090303	-2.072414	-0.840040
H	-2.622589	-2.056026	1.569637
H	-1.166158	-1.108771	1.281554
H	-1.050520	-2.735184	1.973367

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	1.719901
F2	C29	1.334811
F3	C29	1.337227
F4	C29	1.341267
O5	C14	1.434301
O5	C19	1.320063
O6	C15	1.351205
O6	C20	1.366371
O7	C30	1.438708
O7	C26	1.320310
O8	C19	1.201244
O9	C26	1.202797
O10	N12	1.211992
O11	N12	1.206676
N12	C16	1.443715
C13	C16	1.388234
C13	C17	1.383870
C13	C19	1.496467
C14	C23	1.512681
C14	H32	1.093790
C14	C26	1.524833
C15	C17	1.389437
C15	C18	1.392017
C16	C21	1.389552
C17	H33	1.082780
C18	C21	1.377007
C18	H34	1.081838
C20	C25	1.384786
C20	C24	1.388132
C21	H35	1.080589
C22	C27	1.386928
C22	C28	1.391168
C22	C29	1.499389
C23	H36	1.087899
C23	H37	1.089779
C23	H38	1.089269
C24	C27	1.385993
C25	H39	1.082503
C25	C28	1.382553
C27	H40	1.081567
C28	H41	1.081909
C30	C31	1.510660
C30	H43	1.088979
C30	H42	1.090723
C31	H45	1.090759
C31	H44	1.090612
C31	H46	1.089956

Solvation input


CPCM Dielectric	-0.03898473Eh
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	-2074.26239469	Eh
Nuclear Repulsion	3449.86264228	Eh
Electronic Energy	-5524.12503698	Eh
One Electron Energy	-9711.79540267	Eh
Two Electron Energy	4187.67036569	Eh
Potential Energy	-4141.79719735	Eh
Kinetic Energy	2067.53480265	Eh
Virial Ratio	2.00325392
Dispersion correction	-0.028510366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.84258	-20.41862	-1.57604
y	-21.80831	23.93924	2.13093
z	-5.70170	3.69728	-2.00442
μ [Debye]			8.44645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26239469	Eh
Final Single Point Energy	-2074.29090506
CPCM Dielectric	-0.03898473	Eh
Nuclear Repulsion	3449.86264228	Eh
Dispersion correction	-0.028510366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License