lactofen_CONF278_octanol

Title:	lactofen_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363228
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_CONF278_octanol
Cl	-1.882125	0.645963	2.177275
F	-4.416259	5.470544	0.626125
F	-5.817847	4.562016	-0.729065
F	-5.830536	4.025545	1.355823
O	2.991139	-2.575257	0.570226
O	-1.310209	0.223605	-0.667021
O	1.532875	-4.557051	-0.328141
O	3.261440	-2.434796	-1.649041
O	3.318973	-5.865520	-0.683584
O	4.818300	-0.387024	-0.110993
O	4.687426	1.738523	0.033740
N	4.188190	0.648502	-0.102586
C	2.158688	-0.679850	-0.473977
C	3.599034	-3.867846	0.589944
C	0.019529	0.405203	-0.520500
C	2.755985	0.559528	-0.259853
C	0.788064	-0.751595	-0.603462
C	0.617288	1.642397	-0.312370
C	2.904364	-1.970750	-0.600840
C	-2.175098	1.250958	-0.427920
C	1.990664	1.712595	-0.183799
C	-4.044514	3.226557	0.049786
C	3.662334	-4.310782	2.038336
C	-2.563968	1.539892	0.875224
C	-2.708178	1.960175	-1.487499
C	2.810064	-4.870684	-0.235699
C	-3.500872	2.526735	1.119330
C	-3.646978	2.949828	-1.250872
C	-5.031929	4.318461	0.323388
C	0.668299	-5.400515	-1.113292
C	0.778521	-5.098295	-2.589693
H	4.606963	-3.810067	0.171723
H	0.299657	-1.705279	-0.762414
H	0.036216	2.552861	-0.251560
H	2.455429	2.674342	-0.020165
H	2.668345	-4.407077	2.475283
H	4.236022	-3.593893	2.625077
H	4.164428	-5.274544	2.106897
H	-2.395799	1.727197	-2.497034
H	-3.796740	2.736613	2.138623
H	-4.058770	3.490784	-2.091346
H	-0.332566	-5.176455	-0.747741
H	0.875099	-6.450261	-0.900841
H	1.765897	-5.330915	-2.987865
H	0.554741	-4.052408	-2.801890
H	0.052810	-5.708647	-3.128791

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	1.720278
F2	C29	1.340893
F3	C29	1.335905
F4	C29	1.337720
O5	C19	1.320740
O5	C14	1.428535
O6	C15	1.350055
O6	C20	1.364059
O7	C26	1.318379
O7	C30	1.440620
O8	C19	1.200653
O9	C26	1.203864
O10	N12	1.212198
O11	N12	1.206635
N12	C16	1.443558
C13	C16	1.392362
C13	C17	1.378595
C13	C19	1.496178
C14	H32	1.092780
C14	C23	1.515928
C14	C26	1.519817
C15	C18	1.389706
C15	C17	1.391298
C16	C21	1.386025
C17	H33	1.083199
C18	H34	1.081798
C18	C21	1.381166
C20	C24	1.390283
C20	C25	1.381981
C21	H35	1.080620
C22	C27	1.388964
C22	C29	1.497365
C22	C28	1.387921
C23	H37	1.089639
C23	H38	1.088869
C23	H36	1.090050
C24	C27	1.382475
C25	H39	1.082137
C25	C28	1.384468
C27	H40	1.081917
C28	H41	1.081019
C30	C31	1.511041
C30	H42	1.088835
C30	H43	1.090811
C31	H44	1.089754
C31	H45	1.090406
C31	H46	1.090785

Solvation input


CPCM Dielectric	-0.03861469Eh
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	-2074.26518810	Eh
Nuclear Repulsion	3262.11341591	Eh
Electronic Energy	-5336.37860401	Eh
One Electron Energy	-9336.63053373	Eh
Two Electron Energy	4000.25192971	Eh
Potential Energy	-4141.82913151	Eh
Kinetic Energy	2067.56394340	Eh
Virial Ratio	2.00324113
Dispersion correction	-0.024352808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.25618	-31.26583	-3.00965
y	-44.12696	44.84037	0.71342
z	-10.09453	10.32540	0.23086
μ [Debye]			7.88377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2651881	Eh
Final Single Point Energy	-2074.28954091
CPCM Dielectric	-0.03861469	Eh
Nuclear Repulsion	3262.11341591	Eh
Dispersion correction	-0.024352808	Eh

Report data

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