lactofen_CONF94_octanol

Title:	lactofen_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363148
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_CONF94_octanol
Cl	-0.410748	2.811164	-2.136416
F	-5.596175	1.612746	-0.798332
F	-4.649126	-0.271533	-1.218226
F	-5.336250	0.166738	0.771701
O	2.194243	-1.997501	0.803640
O	0.306495	2.957252	0.713896
O	-0.254121	-2.386260	0.131395
O	2.324295	-1.742785	-1.422565
O	-0.121788	-4.622846	0.148077
O	4.931613	-1.094253	-0.194420
O	5.975729	0.745787	-0.484106
N	4.973115	0.115131	-0.253074
C	2.537420	0.151266	0.003208
C	1.830361	-3.373416	0.692927
C	1.415044	2.220871	0.464888
C	3.743946	0.837550	-0.024627
C	1.369468	0.848163	0.255469
C	2.627448	2.902524	0.443407
C	2.380391	-1.305986	-0.307127
C	-0.919410	2.401963	0.479288
C	3.791591	2.207760	0.198443
C	-3.410916	1.298879	0.004540
C	2.079175	-4.015004	2.044352
C	-1.389129	2.276022	-0.825515
C	-1.701012	1.986184	1.539838
C	0.372267	-3.532955	0.286673
C	-2.632214	1.724682	-1.065951
C	-2.953130	1.437502	1.306067
C	-4.750157	0.700207	-0.301124
C	-1.655895	-2.386819	-0.205876
C	-2.514127	-2.455396	1.034383
H	2.441728	-3.868970	-0.066719
H	0.429970	0.311761	0.283867
H	2.655594	3.969902	0.617098
H	4.733079	2.738047	0.185062
H	3.126203	-3.903485	2.323611
H	1.861350	-5.079800	1.993630
H	1.458818	-3.571652	2.823533
H	-1.327353	2.089593	2.550316
H	-2.980768	1.631390	-2.086770
H	-3.548570	1.118862	2.150053
H	-1.877207	-3.201967	-0.895509
H	-1.808839	-1.447781	-0.735981
H	-3.564284	-2.403658	0.745735
H	-2.309075	-1.623390	1.708673
H	-2.369337	-3.388674	1.579308

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	1.721066
F2	C29	1.340033
F3	C29	1.339986
F4	C29	1.333809
O5	C14	1.427519
O5	C19	1.321608
O6	C15	1.353936
O6	C20	1.366100
O7	C30	1.441778
O7	C26	1.315820
O8	C19	1.199226
O9	C26	1.204642
O10	N12	1.211517
O11	N12	1.206788
N12	C16	1.443930
C13	C17	1.383262
C13	C16	1.388332
C13	C19	1.498182
C14	C23	1.516540
C14	C26	1.522016
C14	H32	1.093803
C15	C17	1.389338
C15	C18	1.391056
C16	C21	1.389066
C17	H33	1.082215
C18	H34	1.081784
C18	C21	1.377655
C20	C25	1.381499
C20	C24	1.392483
C21	H35	1.080640
C22	C29	1.498468
C22	C28	1.386635
C22	C27	1.390552
C23	H36	1.089353
C23	H38	1.090196
C23	H37	1.088031
C24	C27	1.380958
C25	H39	1.082303
C25	C28	1.386903
C27	H40	1.082712
C28	H41	1.080922
C30	H43	1.089126
C30	H42	1.090431
C30	C31	1.509804
C31	H45	1.090389
C31	H46	1.090374
C31	H44	1.090332

Solvation input


CPCM Dielectric	-0.03830369Eh
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	-2074.26369716	Eh
Nuclear Repulsion	3459.22963362	Eh
Electronic Energy	-5533.49333078	Eh
One Electron Energy	-9730.16445745	Eh
Two Electron Energy	4196.67112667	Eh
Potential Energy	-4141.80372944	Eh
Kinetic Energy	2067.54003228	Eh
Virial Ratio	2.00325201
Dispersion correction	-0.028037843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.26021	-14.14723	-1.88703
y	-21.54648	23.59723	2.05075
z	16.85944	-14.64081	2.21864
μ [Debye]			9.05422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26369716	Eh
Final Single Point Energy	-2074.291735
CPCM Dielectric	-0.03830369	Eh
Nuclear Repulsion	3459.22963362	Eh
Dispersion correction	-0.028037843	Eh

Report data

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