lactofen_CONF82_octanol

Title:	lactofen_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363157
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_CONF82_octanol
Cl	-0.689666	1.479739	2.377030
F	-5.779664	1.389019	0.618430
F	-5.638982	1.306782	-1.526629
F	-5.037686	-0.381724	-0.339737
O	2.593339	-2.034896	0.236086
O	0.202946	3.014148	0.010671
O	0.103116	-2.511391	0.613899
O	1.750988	-1.721235	-1.814917
O	0.201467	-4.608416	-0.176754
O	4.842907	-0.969756	-1.069723
O	5.870594	0.502439	0.088443
N	4.872930	0.052645	-0.420758
C	2.423675	0.157783	-0.522902
C	2.240197	-3.417864	0.192976
C	1.302670	2.234302	-0.095180
C	3.636682	0.784738	-0.267794
C	1.251956	0.891616	-0.449556
C	2.520083	2.854996	0.162908
C	2.253756	-1.299203	-0.809152
C	-1.045050	2.473595	-0.103477
C	3.687880	2.129013	0.073005
C	-3.627106	1.498737	-0.314263
C	2.827605	-4.074016	1.426524
C	-1.605624	1.748998	0.945664
C	-1.778199	2.705276	-1.251451
C	0.727740	-3.581069	0.165614
C	-2.893287	1.257876	0.842199
C	-3.073357	2.223952	-1.357854
C	-5.021993	0.957358	-0.396827
C	-1.334729	-2.470680	0.584845
C	-1.851757	-2.113167	-0.788096
H	2.645522	-3.888067	-0.706329
H	0.308257	0.402187	-0.655384
H	2.549903	3.904243	0.424706
H	4.633986	2.620144	0.251459
H	3.912956	-3.976271	1.423346
H	2.589839	-5.136713	1.424600
H	2.436939	-3.633984	2.343967
H	-1.337693	3.272893	-2.060565
H	-3.313535	0.698390	1.668546
H	-3.628995	2.423300	-2.263070
H	-1.596496	-1.701568	1.309974
H	-1.746564	-3.417388	0.937389
H	-1.622437	-2.880244	-1.527538
H	-1.444975	-1.163115	-1.136302
H	-2.935822	-2.013873	-0.742870

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	1.720549
F2	C29	1.338336
F3	C29	1.333876
F4	C29	1.340390
O5	C14	1.427994
O5	C19	1.322529
O6	C15	1.352315
O6	C20	1.364815
O7	C30	1.438715
O7	C26	1.317318
O8	C19	1.201020
O9	C26	1.204002
O10	N12	1.211347
O11	N12	1.207035
N12	C16	1.444876
C13	C16	1.389078
C13	C17	1.384491
C13	C19	1.494530
C14	C23	1.515660
C14	C26	1.521483
C14	H32	1.092762
C15	C17	1.389590
C15	C18	1.390671
C16	C21	1.387747
C17	H33	1.082808
C18	C21	1.378000
C18	H34	1.081826
C20	C24	1.392832
C20	C25	1.381676
C21	H35	1.080820
C22	C29	1.498539
C22	C27	1.390650
C22	C28	1.386238
C23	H36	1.089748
C23	H38	1.089931
C23	H37	1.088973
C24	C27	1.382021
C25	C28	1.385795
C25	H39	1.082081
C27	H40	1.082812
C28	H41	1.080689
C30	H42	1.088975
C30	H43	1.090941
C30	C31	1.510000
C31	H45	1.090558
C31	H44	1.089848
C31	H46	1.089542

Solvation input


CPCM Dielectric	-0.03797581Eh
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	-2074.26382648	Eh
Nuclear Repulsion	3468.08281495	Eh
Electronic Energy	-5542.34664143	Eh
One Electron Energy	-9748.09975400	Eh
Two Electron Energy	4205.75311257	Eh
Potential Energy	-4141.81616039	Eh
Kinetic Energy	2067.55233391	Eh
Virial Ratio	2.00324611
Dispersion correction	-0.028717055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.02303	-19.39729	-1.37427
y	-18.04120	20.48474	2.44354
z	-1.37501	2.27810	0.90309
μ [Debye]			7.48648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26382648	Eh
Final Single Point Energy	-2074.29254354
CPCM Dielectric	-0.03797581	Eh
Nuclear Repulsion	3468.08281495	Eh
Dispersion correction	-0.028717055	Eh

Report data

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