lactofen_CONF231_water

Title:	lactofen_CONF231_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363100
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_CONF231_water
Cl	-1.273584	3.351178	-1.964497
F	-4.670854	-0.832782	0.033272
F	-5.200451	0.285539	1.789333
F	-5.624766	1.082446	-0.163517
O	2.430809	-2.240331	0.423256
O	0.352403	2.834520	0.400928
O	-0.130743	-2.679564	0.177795
O	2.126995	-1.741813	-1.736566
O	0.202185	-4.527323	-1.051670
O	4.957212	-1.248046	-0.479919
O	6.042515	0.363941	0.404095
N	5.018507	-0.139385	0.008280
C	2.582484	0.004406	-0.192274
C	2.039156	-3.594088	0.170393
C	1.462696	2.067982	0.289868
C	3.792722	0.613364	0.113435
C	1.414383	0.739616	-0.114520
C	2.677501	2.677877	0.583813
C	2.405588	-1.418738	-0.611853
C	-0.871063	2.222510	0.445275
C	3.842913	1.948785	0.492055
C	-3.377295	1.064672	0.523965
C	2.176111	-4.356919	1.472148
C	-1.752918	2.405218	-0.610442
C	-1.238299	1.452594	1.536484
C	0.603790	-3.648172	-0.330046
C	-3.013803	1.834156	-0.571330
C	-2.490606	0.868360	1.575889
C	-4.720257	0.405107	0.548035
C	-1.516986	-2.570193	-0.204352
C	-1.674078	-1.799031	-1.492274
H	2.683384	-4.035371	-0.592767
H	0.473614	0.266025	-0.363759
H	2.706400	3.716941	0.881947
H	4.785424	2.426818	0.716007
H	3.211203	-4.341184	1.810470
H	1.893021	-5.396769	1.316758
H	1.541882	-3.939468	2.253433
H	-0.544426	1.314375	2.355594
H	-3.690509	1.992400	-1.400072
H	-2.761757	0.268983	2.434032
H	-1.985518	-2.042570	0.624296
H	-1.966283	-3.561261	-0.270236
H	-1.285862	-0.783895	-1.401656
H	-2.733849	-1.728303	-1.735231
H	-1.177923	-2.290675	-2.328851

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	1.719903
F2	C29	1.341563
F3	C29	1.336302
F4	C29	1.335377
O5	C14	1.431779
O5	C19	1.321780
O6	C15	1.353760
O6	C20	1.368719
O7	C30	1.442105
O7	C26	1.317438
O8	C19	1.202901
O9	C26	1.206207
O10	N12	1.212940
O11	N12	1.207725
N12	C16	1.442303
C13	C16	1.388871
C13	C17	1.382403
C13	C19	1.494215
C14	C23	1.515003
C14	C26	1.521065
C14	H32	1.091867
C15	C17	1.389396
C15	C18	1.390729
C16	C21	1.388964
C17	H33	1.082338
C18	C21	1.377744
C18	H34	1.081376
C20	C25	1.385052
C20	C24	1.387656
C21	H35	1.080276
C22	C28	1.389712
C22	C29	1.496380
C22	C27	1.387048
C23	H36	1.089094
C23	H38	1.089458
C23	H37	1.088841
C24	C27	1.384728
C25	C28	1.382445
C25	H39	1.082361
C27	H40	1.081566
C28	H41	1.081289
C30	H43	1.090149
C30	H42	1.088378
C30	C31	1.509342
C31	H44	1.090607
C31	H45	1.089562
C31	H46	1.089837

Solvation input


CPCM Dielectric	-0.04798320Eh
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	-2074.25503814	Eh
Nuclear Repulsion	3456.08725620	Eh
Electronic Energy	-5530.34229434	Eh
One Electron Energy	-9723.63431324	Eh
Two Electron Energy	4193.29201890	Eh
Potential Energy	-4141.80486295	Eh
Kinetic Energy	2067.54982481	Eh
Virial Ratio	2.00324307
Dispersion correction	-0.028772192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06631	-18.62463	-1.55832
y	-21.53319	23.40114	1.86795
z	5.54055	-3.00370	2.53685
μ [Debye]			8.93369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.25503814	Eh
Final Single Point Energy	-2074.28381033
CPCM Dielectric	-0.0479832	Eh
Nuclear Repulsion	3456.0872562	Eh
Dispersion correction	-0.028772192	Eh

Report data

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