lactofen_CONF191_octanol

Title:	lactofen_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363279
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_CONF191_octanol
Cl	-1.646198	0.913727	2.035788
F	-6.243470	4.102513	0.432102
F	-4.893033	4.979430	1.857798
F	-4.930697	5.691030	-0.171639
O	2.620230	-2.628046	0.560902
O	-1.328167	0.600607	-0.896293
O	2.787736	-5.971096	-0.573387
O	3.048222	-2.456278	-1.632469
O	1.070996	-4.529446	-0.569891
O	4.708874	1.507239	0.324646
O	4.660964	-0.610918	0.075571
N	4.126842	0.476821	0.089628
C	2.018968	-0.642216	-0.483755
C	3.106377	-3.968077	0.585182
C	0.000531	0.643687	-0.648522
C	2.709777	0.529338	-0.185430
C	0.659918	-0.579185	-0.715027
C	0.695063	1.814249	-0.368441
C	2.657688	-1.992283	-0.596999
C	-2.149627	1.620000	-0.518411
C	2.054675	1.750382	-0.136552
C	-3.968435	3.577726	0.206034
C	3.086588	-4.424099	2.031778
C	-2.416106	1.863871	0.824513
C	-2.790762	2.362204	-1.495850
C	2.194931	-4.836381	-0.266673
C	-3.321562	2.845042	1.190267
C	-3.708032	3.333379	-1.137164
C	-5.004455	4.591280	0.584790
C	2.070374	-6.933259	-1.371149
C	2.144169	-6.602840	-2.842809
H	4.126796	-4.004378	0.194739
H	0.098589	-1.478980	-0.936226
H	0.197274	2.774276	-0.329926
H	2.594019	2.660298	0.084237
H	3.721101	-3.778192	2.637867
H	3.475451	-5.438146	2.108987
H	2.076822	-4.409659	2.442503
H	-2.580708	2.162837	-2.538589
H	-3.515271	3.014938	2.240668
H	-4.209336	3.892293	-1.916253
H	1.038411	-7.011551	-1.026578
H	2.564998	-7.880313	-1.162639
H	1.629789	-5.673427	-3.085451
H	1.666985	-7.403462	-3.409503
H	3.177780	-6.527022	-3.181334

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	1.721255
F2	C29	1.340658
F3	C29	1.335524
F4	C29	1.336815
O5	C19	1.321489
O5	C14	1.425697
O6	C15	1.352289
O6	C20	1.362627
O7	C26	1.316461
O7	C30	1.441107
O8	C19	1.200003
O9	C26	1.203902
O10	N12	1.206547
O11	N12	1.211883
N12	C16	1.444468
C13	C19	1.497821
C13	C16	1.392391
C13	C17	1.380028
C14	C26	1.519981
C14	H32	1.093169
C14	C23	1.516901
C15	C18	1.389617
C15	C17	1.390910
C16	C21	1.386541
C17	H33	1.083351
C18	H34	1.082095
C18	C21	1.380723
C20	C24	1.390658
C20	C25	1.384669
C21	H35	1.080549
C22	C27	1.387078
C22	C29	1.498027
C22	C28	1.389855
C23	H36	1.089563
C23	H38	1.090198
C23	H37	1.088792
C24	C27	1.384313
C25	H39	1.082208
C25	C28	1.383192
C27	H40	1.081541
C28	H41	1.081975
C30	H43	1.088596
C30	C31	1.510101
C30	H42	1.090782
C31	H45	1.090799
C31	H46	1.090275
C31	H44	1.089619

Solvation input


CPCM Dielectric	-0.03681189Eh
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	-2074.26557480	Eh
Nuclear Repulsion	3226.80607807	Eh
Electronic Energy	-5301.07165287	Eh
One Electron Energy	-9267.27522030	Eh
Two Electron Energy	3966.20356743	Eh
Potential Energy	-4141.81735019	Eh
Kinetic Energy	2067.55177539	Eh
Virial Ratio	2.00324722
Dispersion correction	-0.023331182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.62383	-33.92676	-1.30294
y	-51.67882	51.19971	-0.47911
z	-12.08533	12.03686	-0.04847
μ [Debye]			3.53075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2655748	Eh
Final Single Point Energy	-2074.28890598
CPCM Dielectric	-0.03681189	Eh
Nuclear Repulsion	3226.80607807	Eh
Dispersion correction	-0.023331182	Eh

Report data

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