lactofen_CONF146_octanol

Title:	lactofen_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363304
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_CONF146_octanol
Cl	-1.177119	3.877853	-2.072637
F	-5.322928	1.062586	1.678330
F	-5.742298	2.266006	-0.053372
F	-5.147643	0.215921	-0.289240
O	2.227381	-2.150223	0.597178
O	0.445097	2.973950	0.137925
O	0.165865	-4.787937	-0.559741
O	2.416167	-1.801544	-1.609608
O	-0.264093	-2.612559	-0.237776
O	4.937522	-1.330617	-0.006807
O	6.067849	0.412244	0.481427
N	5.028376	-0.144887	0.225832
C	2.603839	0.033716	-0.110227
C	1.880789	-3.516750	0.387741
C	1.517560	2.154041	0.155981
C	3.816518	0.640263	0.194662
C	1.448593	0.796474	-0.134253
C	2.736403	2.757688	0.449381
C	2.444964	-1.410078	-0.476177
C	-0.827483	2.498650	0.212390
C	3.885609	2.000398	0.466771
C	-3.488091	1.744601	0.370706
C	1.961822	-4.216865	1.731183
C	-1.727202	2.899780	-0.768189
C	-1.259509	1.706802	1.264511
C	0.469740	-3.565207	-0.178539
C	-3.058647	2.533392	-0.687585
C	-2.586961	1.323527	1.340575
C	-4.924993	1.324597	0.430329
C	-1.162562	-5.049786	-1.053201
C	-2.161676	-5.216461	0.066799
H	2.575028	-3.984197	-0.316071
H	0.506672	0.324752	-0.384773
H	2.778180	3.817287	0.663115
H	4.829316	2.473080	0.697738
H	2.969871	-4.129979	2.135424
H	1.743086	-5.276646	1.614661
H	1.258308	-3.796091	2.449897
H	-0.563284	1.399679	2.034628
H	-3.743468	2.864893	-1.456642
H	-2.901775	0.707306	2.171509
H	-1.061221	-5.973860	-1.619458
H	-1.462688	-4.263097	-1.746617
H	-2.313914	-4.295984	0.629444
H	-1.857440	-6.002621	0.758442
H	-3.123153	-5.504396	-0.360153

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	1.720698
F2	C29	1.335855
F3	C29	1.337238
F4	C29	1.340341
O5	C14	1.425267
O5	C19	1.321835
O6	C15	1.350094
O6	C20	1.360483
O7	C30	1.441106
O7	C26	1.316330
O8	C19	1.199475
O9	C26	1.203976
O10	N12	1.211747
O11	N12	1.206743
N12	C16	1.444310
C13	C16	1.389765
C13	C17	1.384547
C13	C19	1.497899
C14	C23	1.517091
C14	C26	1.521210
C14	H32	1.093538
C15	C18	1.391421
C15	C17	1.389957
C16	C21	1.388807
C17	H33	1.082819
C18	H34	1.081747
C18	C21	1.376396
C20	C25	1.385867
C20	C24	1.389941
C21	H35	1.080443
C22	C28	1.389239
C22	C29	1.498214
C22	C27	1.388018
C23	H36	1.089552
C23	H38	1.090198
C23	H37	1.088374
C24	C27	1.383287
C25	C28	1.383768
C25	H39	1.082651
C27	H40	1.081814
C28	H41	1.081336
C30	H42	1.088499
C30	H43	1.090771
C30	C31	1.510102
C31	H45	1.090402
C31	H44	1.089506
C31	H46	1.090703

Solvation input


CPCM Dielectric	-0.03623842Eh
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	-2074.26568425	Eh
Nuclear Repulsion	3311.38481805	Eh
Electronic Energy	-5385.65050230	Eh
One Electron Energy	-9436.30926348	Eh
Two Electron Energy	4050.65876118	Eh
Potential Energy	-4141.81428433	Eh
Kinetic Energy	2067.54860008	Eh
Virial Ratio	2.00324882
Dispersion correction	-0.023405693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62939	-17.90040	-1.27102
y	-38.64698	38.24886	-0.39812
z	8.62778	-7.06115	1.56663
μ [Debye]			5.22667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26568425	Eh
Final Single Point Energy	-2074.28908994
CPCM Dielectric	-0.03623842	Eh
Nuclear Repulsion	3311.38481805	Eh
Dispersion correction	-0.023405693	Eh

Report data

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