lactofen_CONF19_octanol

Title:	lactofen_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363281
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_CONF19_octanol
Cl	-0.389841	2.274906	2.492876
F	-5.543858	1.238608	-0.988258
F	-4.958682	0.055475	0.710672
F	-5.643744	2.071018	0.991543
O	1.992846	-1.829059	0.528870
O	0.352739	3.235147	-0.192153
O	-0.102447	-4.512481	-0.438827
O	2.180741	-1.730607	-1.703533
O	-0.521722	-2.317538	-0.257768
O	4.748362	-1.162767	-0.261416
O	5.959136	0.594450	-0.280471
N	4.886729	0.041120	-0.282528
C	2.447160	0.246815	-0.407849
C	1.596704	-3.197145	0.477914
C	1.419083	2.405778	-0.237753
C	3.692500	0.852382	-0.298580
C	1.304740	1.028068	-0.379709
C	2.669889	3.009506	-0.145583
C	2.233195	-1.220417	-0.618800
C	-0.910159	2.721182	-0.112925
C	3.805433	2.231767	-0.176881
C	-3.506132	1.782857	0.058360
C	1.604626	-3.717330	1.903071
C	-1.403861	2.253890	1.102725
C	-1.714825	2.714008	-1.236303
C	0.202284	-3.270399	-0.126675
C	-2.700093	1.783156	1.191905
C	-3.017929	2.250125	-1.152782
C	-4.914109	1.286334	0.186962
C	-1.406069	-4.792624	-0.987757
C	-1.464374	-4.516061	-2.471808
H	2.295254	-3.774414	-0.134213
H	0.336212	0.552025	-0.473041
H	2.746696	4.083528	-0.040352
H	4.774061	2.703218	-0.092159
H	2.601444	-3.614545	2.330871
H	1.344753	-4.773850	1.918762
H	0.896025	-3.177038	2.531315
H	-1.322146	3.078435	-2.176715
H	-3.070128	1.422446	2.143655
H	-3.630257	2.256542	-2.043355
H	-2.168317	-4.232644	-0.444001
H	-1.561188	-5.851359	-0.786752
H	-2.442123	-4.818683	-2.848451
H	-0.709089	-5.087166	-3.012349
H	-1.333596	-3.459316	-2.702875

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	1.720813
F2	C29	1.334168
F3	C29	1.338384
F4	C29	1.339943
O5	C14	1.425196
O5	C19	1.321120
O6	C15	1.351674
O6	C20	1.365778
O7	C26	1.316460
O7	C30	1.441955
O8	C19	1.199871
O9	C26	1.203875
O10	N12	1.211996
O11	N12	1.206746
N12	C16	1.443810
C13	C16	1.389073
C13	C17	1.384295
C13	C19	1.497682
C14	C26	1.521611
C14	C23	1.517145
C14	H32	1.093577
C15	C17	1.389716
C15	C18	1.391941
C16	C21	1.389341
C17	H33	1.083224
C18	C21	1.376705
C18	H34	1.081895
C20	C25	1.381853
C20	C24	1.392806
C21	H35	1.080594
C22	C29	1.498490
C22	C27	1.390907
C22	C28	1.386920
C23	H36	1.089598
C23	H38	1.090285
C23	H37	1.088124
C24	C27	1.381941
C25	H39	1.082302
C25	C28	1.385728
C27	H40	1.082989
C28	H41	1.080790
C30	H43	1.088754
C30	H42	1.090995
C30	C31	1.510726
C31	H46	1.089589
C31	H45	1.090321
C31	H44	1.090611

Solvation input


CPCM Dielectric	-0.03562275Eh
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	-2074.26623509	Eh
Nuclear Repulsion	3372.50214990	Eh
Electronic Energy	-5446.76838498	Eh
One Electron Energy	-9559.03104855	Eh
Two Electron Energy	4112.26266357	Eh
Potential Energy	-4141.80332419	Eh
Kinetic Energy	2067.53708911	Eh
Virial Ratio	2.00325467
Dispersion correction	-0.024140739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.00461	-16.57435	-1.56974
y	-30.38770	30.65238	0.26467
z	-9.71723	9.92859	0.21136
μ [Debye]			4.08178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26623509	Eh
Final Single Point Energy	-2074.29037583
CPCM Dielectric	-0.03562275	Eh
Nuclear Repulsion	3372.5021499	Eh
Dispersion correction	-0.024140739	Eh

Report data

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