lactofen_CONF27_octanol

Title:	lactofen_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363234
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_CONF27_octanol
Cl	-0.409065	2.505771	-2.354253
F	-5.024962	0.128360	1.191924
F	-5.515683	1.446750	-0.435155
F	-4.533784	-0.423787	-0.827197
O	1.935157	-1.805254	0.964367
O	0.424255	3.154049	0.395647
O	-0.691668	-3.985353	0.011495
O	2.513746	-1.748430	-1.203496
O	-0.482395	-1.762783	-0.113144
O	4.980091	-1.066746	0.235972
O	6.079760	0.684439	-0.300625
N	5.054412	0.116858	-0.010338
C	2.610060	0.240672	0.098189
C	1.303559	-3.076664	0.837040
C	1.527997	2.375324	0.290434
C	3.836718	0.890107	0.059677
C	1.455292	0.989786	0.230338
C	2.758495	3.021719	0.249968
C	2.394013	-1.222848	-0.132174
C	-0.799118	2.549317	0.312037
C	3.912619	2.274650	0.138824
C	-3.250176	1.280043	0.151710
C	1.172887	-3.657892	2.232116
C	-1.314491	2.182458	-0.928148
C	-1.519197	2.296432	1.463919
C	-0.054728	-2.848771	0.186457
C	-2.536933	1.544597	-1.011477
C	-2.751589	1.666627	1.386798
C	-4.581387	0.605117	0.027523
C	-2.026571	-3.948998	-0.533132
C	-3.056425	-3.608781	0.518129
H	1.897882	-3.746909	0.209197
H	0.503346	0.478024	0.263317
H	2.811360	4.100604	0.309826
H	4.869244	2.777454	0.125861
H	0.551908	-3.032624	2.874185
H	2.158904	-3.754079	2.685698
H	0.733197	-4.652433	2.186812
H	-1.109380	2.583972	2.423499
H	-2.917087	1.255044	-1.982926
H	-3.296561	1.473383	2.300327
H	-2.186471	-4.954324	-0.918661
H	-2.066476	-3.256494	-1.374878
H	-4.050114	-3.683736	0.074403
H	-2.940988	-2.596495	0.904560
H	-3.014220	-4.307412	1.354286

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	1.719914
F2	C29	1.334124
F3	C29	1.339898
F4	C29	1.338453
O5	C14	1.425346
O5	C19	1.323687
O6	C15	1.354891
O6	C20	1.367236
O7	C26	1.314581
O7	C30	1.442188
O8	C19	1.199293
O9	C26	1.205002
O10	N12	1.211243
O11	N12	1.207375
N12	C16	1.444159
C13	C17	1.382796
C13	C16	1.388502
C13	C19	1.497209
C14	C26	1.523200
C14	C23	1.516950
C14	H32	1.093908
C15	C18	1.390536
C15	C17	1.388745
C16	C21	1.388879
C17	H33	1.081291
C18	H34	1.081837
C18	C21	1.379300
C20	C25	1.381773
C20	C24	1.392212
C21	H35	1.080792
C22	C29	1.497688
C22	C28	1.386895
C22	C27	1.389859
C23	H37	1.089595
C23	H36	1.090334
C23	H38	1.088343
C24	C27	1.381367
C25	H39	1.082323
C25	C28	1.386143
C27	H40	1.082622
C28	H41	1.081144
C30	H43	1.090729
C30	H42	1.088522
C30	C31	1.510462
C31	H45	1.089669
C31	H46	1.090424
C31	H44	1.090839

Solvation input


CPCM Dielectric	-0.03516026Eh
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	-2074.26381803	Eh
Nuclear Repulsion	3453.06734657	Eh
Electronic Energy	-5527.33116460	Eh
One Electron Energy	-9720.06419005	Eh
Two Electron Energy	4192.73302545	Eh
Potential Energy	-4141.81522662	Eh
Kinetic Energy	2067.55140859	Eh
Virial Ratio	2.00324655
Dispersion correction	-0.026234143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.49048	-9.78417	-2.29369
y	-25.15719	25.33009	0.17289
z	14.09676	-12.13999	1.95677
μ [Debye]			7.67600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26381803	Eh
Final Single Point Energy	-2074.29005217
CPCM Dielectric	-0.03516026	Eh
Nuclear Repulsion	3453.06734657	Eh
Dispersion correction	-0.026234143	Eh

Report data

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