lactofen_CONF233_water

Title:	lactofen_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363099
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_CONF233_water
Cl	-1.133201	3.260284	-2.015067
F	-5.594923	1.093518	-0.317508
F	-4.646133	-0.818280	-0.074374
F	-5.241681	0.309460	1.654625
O	2.392510	-2.203070	0.523113
O	0.357673	2.852115	0.455381
O	-0.171974	-2.637901	0.236551
O	2.128523	-1.776462	-1.657998
O	0.185870	-4.518198	-0.937003
O	4.933775	-1.248372	-0.483754
O	6.063232	0.438319	0.176731
N	5.018106	-0.102420	-0.094702
C	2.575279	0.017607	-0.165660
C	1.992404	-3.562501	0.312333
C	1.464356	2.088672	0.303999
C	3.794610	0.646815	0.045946
C	1.406022	0.744959	-0.043861
C	2.688485	2.718869	0.504533
C	2.390739	-1.417866	-0.540236
C	-0.869102	2.243498	0.460496
C	3.853110	1.996024	0.373583
C	-3.374023	1.083740	0.453958
C	2.080429	-4.273572	1.647383
C	-1.692434	2.377938	-0.648481
C	-1.291941	1.519430	1.561494
C	0.571314	-3.623736	-0.226765
C	-2.953476	1.806914	-0.653071
C	-2.544948	0.934092	1.558538
C	-4.716485	0.422184	0.431824
C	-1.539780	-2.518415	-0.202547
C	-1.632796	-1.774639	-1.513267
H	2.654207	-4.039815	-0.413045
H	0.457911	0.251895	-0.214409
H	2.723840	3.768849	0.760836
H	4.801957	2.489212	0.526434
H	1.422465	-3.821865	2.388908
H	3.102903	-4.251010	2.021223
H	1.794546	-5.316890	1.523178
H	-0.640773	1.415937	2.419614
H	-3.585127	1.926542	-1.522919
H	-2.859769	0.368251	2.424354
H	-2.032956	-1.965319	0.594591
H	-2.001347	-3.504116	-0.263819
H	-2.680577	-1.686508	-1.796769
H	-1.117172	-2.296187	-2.319008
H	-1.225527	-0.766327	-1.431686

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	1.720126
F2	C29	1.335605
F3	C29	1.341617
F4	C29	1.335582
O5	C14	1.432678
O5	C19	1.321839
O6	C15	1.352963
O6	C20	1.369459
O7	C30	1.441519
O7	C26	1.318715
O8	C19	1.202805
O9	C26	1.205432
O10	N12	1.213128
O11	N12	1.207627
N12	C16	1.441554
C13	C16	1.388326
C13	C17	1.382403
C13	C19	1.494973
C14	C23	1.515166
C14	C26	1.521142
C14	H32	1.091781
C15	C18	1.391350
C15	C17	1.389235
C16	C21	1.389652
C17	H33	1.082180
C18	C21	1.376955
C18	H34	1.081388
C20	C25	1.383931
C20	C24	1.387725
C21	H35	1.080235
C22	C29	1.496780
C22	C28	1.389193
C22	C27	1.387571
C23	H37	1.088907
C23	H36	1.089410
C23	H38	1.088884
C24	C27	1.384311
C25	H39	1.082174
C25	C28	1.382988
C27	H40	1.081633
C28	H41	1.081169
C30	H43	1.090140
C30	H42	1.088378
C30	C31	1.509914
C31	H46	1.090512
C31	H44	1.089030
C31	H45	1.089541

Solvation input


CPCM Dielectric	-0.04801237Eh
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	-2074.25499739	Eh
Nuclear Repulsion	3463.75694250	Eh
Electronic Energy	-5538.01193989	Eh
One Electron Energy	-9738.99690139	Eh
Two Electron Energy	4200.98496150	Eh
Potential Energy	-4141.80814721	Eh
Kinetic Energy	2067.55314983	Eh
Virial Ratio	2.00324144
Dispersion correction	-0.029000388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51283	-18.17459	-1.66176
y	-20.95352	22.90462	1.95110
z	6.50597	-3.93431	2.57166
μ [Debye]			9.22841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25499739	Eh
Final Single Point Energy	-2074.28399778
CPCM Dielectric	-0.04801237	Eh
Nuclear Repulsion	3463.7569425	Eh
Dispersion correction	-0.029000388	Eh

Report data

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