lactofen_CONF322_octanol

Title:	lactofen_CONF322_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363215
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_CONF322_octanol
Cl	-2.548001	1.969334	-2.799615
F	-5.706482	4.097360	1.843810
F	-4.150774	5.580214	1.827991
F	-5.361982	5.272173	0.077103
O	2.721793	-2.701472	0.755997
O	-1.122613	0.697067	-0.627860
O	2.722502	-5.989530	-0.556080
O	3.250992	-2.347861	-1.393077
O	1.127955	-4.415125	-0.563108
O	4.801677	-0.663246	0.534813
O	4.889245	1.451984	0.799355
N	4.292578	0.436370	0.537972
C	2.188052	-0.623711	-0.149266
C	3.162153	-4.055282	0.676270
C	0.193229	0.700656	-0.319644
C	2.886233	0.522867	0.218499
C	0.835728	-0.529383	-0.413305
C	0.898464	1.847648	0.028357
C	2.816827	-1.970070	-0.340186
C	-1.952899	1.682069	-0.191563
C	2.248277	1.751330	0.300671
C	-3.768826	3.611846	0.612942
C	3.145524	-4.617411	2.085099
C	-2.725389	2.350133	-1.131329
C	-2.092048	1.979655	1.156578
C	2.210304	-4.822118	-0.228248
C	-3.642280	3.309713	-0.732662
C	-2.994728	2.945018	1.558025
C	-4.748778	4.642133	1.082235
C	1.938454	-6.887563	-1.365502
C	0.921639	-7.648959	-0.550025
H	4.176127	-4.100312	0.269675
H	0.269676	-1.408953	-0.695603
H	0.417050	2.814509	0.085371
H	2.794426	2.642609	0.574403
H	2.142301	-4.605860	2.511534
H	3.806436	-4.036093	2.727252
H	3.507275	-5.644233	2.081293
H	-1.501990	1.449041	1.893243
H	-4.235945	3.812143	-1.483451
H	-3.088637	3.163632	2.613771
H	2.670689	-7.566606	-1.799031
H	1.468851	-6.336549	-2.181624
H	0.427565	-8.375853	-1.196239
H	0.151220	-7.000608	-0.133857
H	1.394115	-8.198355	0.264686

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	1.720364
F2	C29	1.339392
F3	C29	1.339312
F4	C29	1.335388
O5	C19	1.321211
O5	C14	1.425859
O6	C20	1.360132
O6	C15	1.351462
O7	C26	1.316310
O7	C30	1.440957
O8	C19	1.199919
O9	C26	1.203850
O10	N12	1.211754
O11	N12	1.206567
N12	C16	1.444767
C13	C19	1.498163
C13	C16	1.391887
C13	C17	1.381085
C14	H32	1.093385
C14	C23	1.516926
C14	C26	1.520594
C15	C17	1.390889
C15	C18	1.390702
C16	C21	1.386673
C17	H33	1.083398
C18	H34	1.081587
C18	C21	1.380372
C20	C25	1.387589
C20	C24	1.387880
C21	H35	1.080549
C22	C28	1.391786
C22	C29	1.497342
C22	C27	1.384900
C23	H37	1.089539
C23	H36	1.090154
C23	H38	1.088688
C24	C27	1.385792
C25	C28	1.381274
C25	H39	1.082772
C27	H40	1.080999
C28	H41	1.082225
C30	H43	1.090962
C30	H42	1.088676
C30	C31	1.509516
C31	H44	1.090906
C31	H45	1.089541
C31	H46	1.090332

Solvation input


CPCM Dielectric	-0.03757328Eh
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	-2074.26587415	Eh
Nuclear Repulsion	3184.04156501	Eh
Electronic Energy	-5258.30743915	Eh
One Electron Energy	-9181.37952897	Eh
Two Electron Energy	3923.07208982	Eh
Potential Energy	-4141.81253421	Eh
Kinetic Energy	2067.54666006	Eh
Virial Ratio	2.00324985
Dispersion correction	-0.022736779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.15850	-32.30458	-1.14607
y	-57.90728	56.90060	-1.00668
z	5.55107	-4.31082	1.24026
μ [Debye]			4.99715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26587415	Eh
Final Single Point Energy	-2074.28861093
CPCM Dielectric	-0.03757328	Eh
Nuclear Repulsion	3184.04156501	Eh
Dispersion correction	-0.022736779	Eh

Report data

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