lactofen_CONF331_octanol

Title:	lactofen_CONF331_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363213
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_CONF331_octanol
Cl	-1.992765	0.567675	2.016391
F	-5.981322	3.899320	1.156392
F	-4.522552	5.448874	0.856718
F	-5.715237	4.758622	-0.799004
O	3.011618	-2.558357	0.351633
O	-1.235008	0.401843	-0.812953
O	1.478284	-4.396701	-0.666767
O	3.304269	-2.230539	-1.845982
O	3.128803	-5.898673	-0.864564
O	4.722628	1.747895	0.366069
O	4.861673	-0.334295	-0.080130
N	4.229357	0.689981	0.058903
C	2.208123	-0.570902	-0.537050
C	3.588706	-3.861395	0.275680
C	0.084965	0.546406	-0.574055
C	2.803640	0.630503	-0.159059
C	0.845745	-0.605617	-0.745547
C	0.679842	1.743791	-0.195965
C	2.942490	-1.855589	-0.765278
C	-2.105320	1.414586	-0.536793
C	2.045247	1.778678	0.008155
C	-4.023842	3.328764	-0.011599
C	3.767865	-4.353131	1.699360
C	-2.584690	1.580887	0.758136
C	-2.561934	2.225252	-1.558446
C	2.710702	-4.829675	-0.500047
C	-3.547044	2.535803	1.024662
C	-3.526459	3.184651	-1.298706
C	-5.064803	4.359758	0.296367
C	0.528284	-5.254934	-1.329293
C	-0.115260	-6.217158	-0.360481
H	4.559511	-3.816014	-0.225079
H	0.356235	-1.527326	-1.035854
H	0.102966	2.649577	-0.064389
H	2.510440	2.710413	0.296405
H	4.240910	-5.333415	1.695414
H	2.814201	-4.431752	2.222097
H	4.416335	-3.672725	2.250727
H	-2.175815	2.090725	-2.560462
H	-3.916694	2.649755	2.035357
H	-3.883258	3.800422	-2.112644
H	1.007178	-5.777989	-2.156556
H	-0.209630	-4.572746	-1.746710
H	-0.881571	-6.788017	-0.886265
H	-0.600899	-5.688858	0.460723
H	0.600074	-6.926991	0.054488

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	1.720517
F2	C29	1.338527
F3	C29	1.339479
F4	C29	1.334914
O5	C14	1.427133
O5	C19	1.321420
O6	C15	1.349185
O6	C20	1.363582
O7	C26	1.316858
O7	C30	1.441529
O8	C19	1.199747
O9	C26	1.204341
O10	N12	1.207000
O11	N12	1.211732
N12	C16	1.443508
C13	C16	1.393159
C13	C19	1.497265
C13	C17	1.378677
C14	C23	1.516828
C14	C26	1.519937
C14	H32	1.093289
C15	C18	1.389446
C15	C17	1.391170
C16	C21	1.386155
C17	H33	1.083257
C18	C21	1.381019
C18	H34	1.081918
C20	C24	1.390789
C20	C25	1.381829
C21	H35	1.080566
C22	C27	1.389230
C22	C29	1.497128
C22	C28	1.387373
C23	H38	1.089712
C23	H36	1.088459
C23	H37	1.090372
C24	C27	1.381675
C25	H39	1.082230
C25	C28	1.384998
C27	H40	1.082188
C28	H41	1.081191
C30	H43	1.088179
C30	C31	1.509510
C30	H42	1.089628
C31	H46	1.089846
C31	H45	1.090560
C31	H44	1.090670

Solvation input


CPCM Dielectric	-0.03842492Eh
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	-2074.26497084	Eh
Nuclear Repulsion	3247.03790208	Eh
Electronic Energy	-5321.30287292	Eh
One Electron Energy	-9306.40375148	Eh
Two Electron Energy	3985.10087856	Eh
Potential Energy	-4141.83393440	Eh
Kinetic Energy	2067.56896356	Eh
Virial Ratio	2.00323859
Dispersion correction	-0.023728526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.79196	-29.73502	-2.94306
y	-46.51661	47.24877	0.73215
z	-5.16724	5.42308	0.25584
μ [Debye]			7.73605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26497084	Eh
Final Single Point Energy	-2074.28869937
CPCM Dielectric	-0.03842492	Eh
Nuclear Repulsion	3247.03790208	Eh
Dispersion correction	-0.023728526	Eh

Report data

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