lactofen_CONF124_octanol

Title:	lactofen_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363316
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_CONF124_octanol
Cl	-1.278318	3.690106	-2.082945
F	-5.605347	1.516576	-0.159960
F	-4.774624	-0.309311	0.617443
F	-5.231865	1.310840	1.949141
O	2.126646	-2.096855	0.505963
O	0.484027	3.007878	0.119158
O	-0.011869	-4.631208	-0.747354
O	2.546066	-1.756758	-1.671430
O	-0.281770	-2.414614	-0.583175
O	4.936267	-1.332982	0.099244
O	6.095657	0.412245	0.504887
N	5.048074	-0.138840	0.270404
C	2.640209	0.070442	-0.147372
C	1.724558	-3.443324	0.269526
C	1.565264	2.195824	0.132325
C	3.849917	0.663959	0.193063
C	1.493217	0.843716	-0.182082
C	2.781768	2.788567	0.451571
C	2.475964	-1.366821	-0.539557
C	-0.766157	2.488363	0.269404
C	3.924909	2.020555	0.479900
C	-3.358126	1.560461	0.558658
C	1.665466	-4.139222	1.616423
C	-1.719101	2.766201	-0.700118
C	-1.111929	1.742597	1.387228
C	0.361969	-3.416389	-0.407129
C	-3.020674	2.311374	-0.555530
C	-2.403202	1.274731	1.529454
C	-4.745470	1.025168	0.734938
C	-1.307320	-4.815434	-1.351948
C	-2.421342	-4.797096	-0.332938
H	2.444034	-3.950962	-0.379182
H	0.551648	0.386172	-0.458376
H	2.827125	3.843756	0.685355
H	4.866687	2.480307	0.742707
H	0.923510	-3.685332	2.273693
H	2.639515	-4.090192	2.102013
H	1.414284	-5.189984	1.485837
H	-0.372014	1.533740	2.149404
H	-3.746462	2.545254	-1.322005
H	-2.654447	0.693240	2.406715
H	-1.241426	-5.790124	-1.831908
H	-1.462182	-4.067843	-2.131290
H	-2.256565	-5.536754	0.451145
H	-3.357669	-5.048096	-0.833217
H	-2.547545	-3.819118	0.130059

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	1.720494
F2	C29	1.334808
F3	C29	1.339959
F4	C29	1.338834
O5	C19	1.322152
O5	C14	1.424976
O6	C15	1.352286
O6	C20	1.362142
O7	C26	1.315786
O7	C30	1.441411
O8	C19	1.199209
O9	C26	1.203721
O10	N12	1.211516
O11	N12	1.206693
N12	C16	1.444316
C13	C17	1.383744
C13	C16	1.389803
C13	C19	1.498836
C14	C26	1.521590
C14	H32	1.093693
C14	C23	1.517201
C15	C18	1.390376
C15	C17	1.390050
C16	C21	1.388615
C17	H33	1.082699
C18	H34	1.081728
C18	C21	1.377467
C20	C25	1.387536
C20	C24	1.387541
C21	H35	1.080456
C22	C29	1.497443
C22	C28	1.391390
C22	C27	1.385337
C23	H37	1.089483
C23	H36	1.090192
C23	H38	1.088231
C24	C27	1.386314
C25	C28	1.380765
C25	H39	1.082593
C27	H40	1.081181
C28	H41	1.082055
C30	H42	1.088450
C30	H43	1.090985
C30	C31	1.509888
C31	H46	1.089373
C31	H44	1.090427
C31	H45	1.090866

Solvation input


CPCM Dielectric	-0.03634731Eh
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	-2074.26555797	Eh
Nuclear Repulsion	3338.91462894	Eh
Electronic Energy	-5413.18018691	Eh
One Electron Energy	-9491.40187788	Eh
Two Electron Energy	4078.22169097	Eh
Potential Energy	-4141.81855630	Eh
Kinetic Energy	2067.55299833	Eh
Virial Ratio	2.00324662
Dispersion correction	-0.023749636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.57891	-16.02178	-1.44287
y	-35.34421	35.04547	-0.29874
z	5.81067	-4.29843	1.51224
μ [Debye]			5.36674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26555797	Eh
Final Single Point Energy	-2074.28930761
CPCM Dielectric	-0.03634731	Eh
Nuclear Repulsion	3338.91462894	Eh
Dispersion correction	-0.023749636	Eh

Report data

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