lactofen_CONF110_octanol

Title:	lactofen_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363325
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_CONF110_octanol
Cl	-1.206334	3.658989	-2.029087
F	-5.518060	1.347908	-0.195925
F	-4.576481	-0.490551	0.400694
F	-5.155140	0.948997	1.886160
O	2.071659	-2.049444	0.510329
O	0.515029	3.050646	0.235591
O	-0.211563	-4.482418	-0.691504
O	2.519883	-1.721718	-1.664027
O	-0.341361	-2.250862	-0.587325
O	4.928509	-1.322342	0.056612
O	6.127244	0.420545	0.341809
N	5.062577	-0.124750	0.182368
C	2.643086	0.103805	-0.139594
C	1.609711	-3.376661	0.272918
C	1.594469	2.237074	0.186149
C	3.870338	0.689157	0.146031
C	1.501485	0.885074	-0.123167
C	2.829167	2.823624	0.442883
C	2.448051	-1.329498	-0.533117
C	-0.730201	2.507179	0.355040
C	3.966838	2.046935	0.422311
C	-3.283595	1.458553	0.557539
C	1.539104	-4.076936	1.616851
C	-1.657583	2.731907	-0.652300
C	-1.086140	1.768404	1.473274
C	0.242667	-3.284954	-0.389771
C	-2.939852	2.214518	-0.552093
C	-2.357891	1.238631	1.572555
C	-4.636987	0.823899	0.659004
C	-1.519604	-4.594681	-1.287778
C	-2.633040	-4.421318	-0.281635
H	2.298009	-3.911208	-0.388118
H	0.546654	0.432199	-0.356470
H	2.893755	3.879552	0.668771
H	4.922961	2.501096	0.639310
H	2.521968	-4.075693	2.087108
H	1.237876	-5.114361	1.485322
H	0.829136	-3.592821	2.287897
H	-0.364914	1.604053	2.263788
H	-3.644656	2.400921	-1.350696
H	-2.614244	0.656904	2.447858
H	-1.534835	-5.599562	-1.705915
H	-1.610648	-3.886655	-2.113212
H	-2.528485	-5.116427	0.551930
H	-3.583137	-4.635299	-0.773112
H	-2.689008	-3.407565	0.112969

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	1.720072
F2	C29	1.334833
F3	C29	1.340956
F4	C29	1.337925
O5	C14	1.425225
O5	C19	1.322412
O6	C15	1.352603
O6	C20	1.363900
O7	C26	1.315784
O7	C30	1.441914
O8	C19	1.199147
O9	C26	1.203936
O10	N12	1.211617
O11	N12	1.206766
N12	C16	1.444022
C13	C17	1.383439
C13	C16	1.389376
C13	C19	1.499085
C14	C26	1.521965
C14	C23	1.517078
C14	H32	1.093830
C15	C17	1.390045
C15	C18	1.390839
C16	C21	1.388958
C17	H33	1.082233
C18	C21	1.377666
C18	H34	1.081749
C20	C25	1.386697
C20	C24	1.387542
C21	H35	1.080519
C22	C29	1.498249
C22	C28	1.391241
C22	C27	1.385975
C23	H36	1.089571
C23	H38	1.090286
C23	H37	1.088250
C24	C27	1.386343
C25	C28	1.381255
C25	H39	1.082631
C27	H40	1.081324
C28	H41	1.081794
C30	H42	1.088511
C30	H43	1.091298
C30	C31	1.510668
C31	H44	1.090385
C31	H46	1.089284
C31	H45	1.090881

Solvation input


CPCM Dielectric	-0.03618528Eh
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	-2074.26512984	Eh
Nuclear Repulsion	3365.03490341	Eh
Electronic Energy	-5439.30003325	Eh
One Electron Energy	-9543.69040394	Eh
Two Electron Energy	4104.39037069	Eh
Potential Energy	-4141.80894121	Eh
Kinetic Energy	2067.54381137	Eh
Virial Ratio	2.00325087
Dispersion correction	-0.024190471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.85728	-14.46641	-1.60913
y	-32.97895	32.77454	-0.20441
z	6.42026	-4.80191	1.61835
μ [Debye]			5.82407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26512984	Eh
Final Single Point Energy	-2074.28932031
CPCM Dielectric	-0.03618528	Eh
Nuclear Repulsion	3365.03490341	Eh
Dispersion correction	-0.024190471	Eh

Report data

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