lactofen_CONF332_octanol

Title:	lactofen_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363212
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_CONF332_octanol
Cl	-2.076540	0.671799	2.108844
F	-5.969432	4.067186	1.109291
F	-4.497689	5.574032	0.691037
F	-5.718054	4.796182	-0.899262
O	2.995648	-2.575693	0.357698
O	-1.292165	0.386056	-0.703273
O	1.493176	-4.460957	-0.628880
O	3.232562	-2.241956	-1.844795
O	3.202409	-5.873727	-0.949576
O	4.692951	1.731416	0.331033
O	4.823937	-0.350286	-0.118981
N	4.193911	0.673370	0.034081
C	2.157895	-0.589897	-0.508817
C	3.604572	-3.863720	0.262964
C	0.034346	0.529111	-0.500994
C	2.763730	0.613533	-0.154016
C	0.790233	-0.625722	-0.681371
C	0.640904	1.728364	-0.148281
C	2.893222	-1.871055	-0.755377
C	-2.147133	1.424408	-0.473965
C	2.010637	1.763441	0.022680
C	-4.036059	3.392764	-0.041619
C	3.797717	-4.371712	1.679343
C	-2.639104	1.646549	0.807228
C	-2.576970	2.206716	-1.529172
C	2.748648	-4.842116	-0.524610
C	-3.587499	2.627931	1.027537
C	-3.525392	3.192671	-1.316454
C	-5.058546	4.456536	0.211009
C	0.557742	-5.329353	-1.298643
C	0.001736	-6.376146	-0.362069
H	4.572657	-3.785609	-0.238477
H	0.295079	-1.549691	-0.954172
H	0.069150	2.636181	-0.009877
H	2.483313	2.696437	0.294045
H	4.420136	-3.678688	2.244202
H	4.304645	-5.334418	1.659350
H	2.846698	-4.492746	2.197699
H	-2.181675	2.030758	-2.521064
H	-3.969422	2.781179	2.028289
H	-3.857957	3.787184	-2.155640
H	1.025667	-5.780989	-2.174068
H	-0.230444	-4.663458	-1.646174
H	-0.468738	-5.921182	0.510014
H	0.766499	-7.074079	-0.021908
H	-0.761406	-6.951061	-0.888084

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	1.720703
F2	C29	1.337242
F3	C29	1.339323
F4	C29	1.335295
O5	C19	1.321341
O5	C14	1.427857
O6	C15	1.349449
O6	C20	1.364451
O7	C26	1.316193
O7	C30	1.441434
O8	C19	1.199813
O9	C26	1.204457
O10	N12	1.206931
O11	N12	1.211706
N12	C16	1.443738
C13	C16	1.393256
C13	C17	1.378970
C13	C19	1.497619
C14	C23	1.517066
C14	C26	1.519914
C14	H32	1.093038
C15	C18	1.389434
C15	C17	1.391956
C16	C21	1.385878
C17	H33	1.083197
C18	C21	1.380806
C18	H34	1.081753
C20	C24	1.390265
C20	C25	1.382110
C21	H35	1.080529
C22	C28	1.387812
C22	C27	1.388982
C22	C29	1.496967
C23	H36	1.089382
C23	H37	1.088200
C23	H38	1.089853
C24	C27	1.382425
C25	H39	1.082159
C25	C28	1.384507
C27	H40	1.082060
C28	H41	1.080869
C30	H43	1.088775
C30	C31	1.510659
C30	H42	1.090549
C31	H44	1.090352
C31	H46	1.090690
C31	H45	1.089808

Solvation input


CPCM Dielectric	-0.03856315Eh
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	-2074.26524009	Eh
Nuclear Repulsion	3239.60056967	Eh
Electronic Energy	-5313.86580976	Eh
One Electron Energy	-9291.53446341	Eh
Two Electron Energy	3977.66865365	Eh
Potential Energy	-4141.82873332	Eh
Kinetic Energy	2067.56349323	Eh
Virial Ratio	2.00324137
Dispersion correction	-0.023657840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.38266	-30.31008	-2.92741
y	-47.72772	48.39061	0.66289
z	-4.90453	5.26137	0.35684
μ [Debye]			7.68300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26524009	Eh
Final Single Point Energy	-2074.28889793
CPCM Dielectric	-0.03856315	Eh
Nuclear Repulsion	3239.60056967	Eh
Dispersion correction	-0.023657840	Eh

Report data

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