lactofen_CONF121_octanol

Title:	lactofen_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363318
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_CONF121_octanol
Cl	-1.021951	3.521615	-2.025347
F	-5.470941	1.337504	-0.433823
F	-4.624412	-0.482417	0.336813
F	-5.291155	1.047263	1.688232
O	2.122722	-2.074138	0.489838
O	0.506276	3.030546	0.401988
O	-0.095504	-4.536488	-0.764249
O	2.437892	-1.678891	-1.695103
O	-0.352552	-2.331535	-0.469059
O	6.127504	0.430796	0.218070
O	4.929115	-1.309510	-0.082089
N	5.060639	-0.115992	0.080442
C	2.628818	0.104839	-0.129897
C	1.688524	-3.406750	0.233040
C	1.582328	2.220938	0.290919
C	3.863079	0.689111	0.123312
C	1.483465	0.876963	-0.048782
C	2.823048	2.806452	0.522575
C	2.428262	-1.318848	-0.551258
C	-0.744297	2.485676	0.439945
C	3.962727	2.038601	0.438309
C	-3.307113	1.452252	0.493486
C	1.676086	-4.140176	1.561177
C	-1.587411	2.663354	-0.646365
C	-1.183051	1.791642	1.555863
C	0.296602	-3.341365	-0.378075
C	-2.875501	2.153892	-0.620983
C	-2.462612	1.270820	1.583161
C	-4.675890	0.844315	0.518732
C	-1.426984	-4.694323	-1.292650
C	-2.470633	-4.741612	-0.202817
H	2.370638	-3.906060	-0.460764
H	0.523179	0.421820	-0.254336
H	2.889689	3.856117	0.775463
H	4.923940	2.492840	0.630919
H	2.672161	-4.125667	2.002277
H	1.395635	-5.181199	1.412887
H	0.975010	-3.690210	2.264507
H	-0.520571	1.660364	2.401591
H	-3.517281	2.304429	-1.477602
H	-2.787615	0.727242	2.460234
H	-1.389996	-5.640050	-1.830055
H	-1.635871	-3.905449	-2.016266
H	-3.437398	-4.970684	-0.653031
H	-2.569178	-3.792202	0.322321
H	-2.250803	-5.523110	0.524955

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	1.719869
F2	C29	1.335179
F3	C29	1.340135
F4	C29	1.336963
O5	C14	1.424896
O5	C19	1.322006
O6	C15	1.351181
O6	C20	1.364645
O7	C26	1.315749
O7	C30	1.441166
O8	C19	1.199210
O9	C26	1.203925
O10	N12	1.206698
O11	N12	1.211693
N12	C16	1.443668
C13	C16	1.388844
C13	C17	1.383687
C13	C19	1.498216
C14	C26	1.521573
C14	C23	1.517240
C14	H32	1.093597
C15	C17	1.389762
C15	C18	1.391358
C16	C21	1.389344
C17	H33	1.082385
C18	C21	1.376795
C18	H34	1.081753
C20	C25	1.385446
C20	C24	1.386535
C21	H35	1.080445
C22	C29	1.497924
C22	C28	1.390500
C22	C27	1.385868
C23	H36	1.089470
C23	H38	1.090252
C23	H37	1.088288
C24	C27	1.385414
C25	C28	1.381766
C25	H39	1.082298
C27	H40	1.080897
C28	H41	1.081832
C30	H42	1.088380
C30	H43	1.090677
C30	C31	1.509694
C31	H45	1.089431
C31	H46	1.090283
C31	H44	1.090780

Solvation input


CPCM Dielectric	-0.03620282Eh
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	-2074.26547263	Eh
Nuclear Repulsion	3361.69868847	Eh
Electronic Energy	-5435.96416111	Eh
One Electron Energy	-9537.12122123	Eh
Two Electron Energy	4101.15706012	Eh
Potential Energy	-4141.83569793	Eh
Kinetic Energy	2067.57022530	Eh
Virial Ratio	2.00323822
Dispersion correction	-0.024098799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.43157	-15.00472	-1.57315
y	-33.89065	33.64686	-0.24378
z	7.33403	-5.63058	1.70345
μ [Debye]			5.92624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26547263	Eh
Final Single Point Energy	-2074.28957143
CPCM Dielectric	-0.03620282	Eh
Nuclear Repulsion	3361.69868847	Eh
Dispersion correction	-0.024098799	Eh

Report data

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