lactofen_CONF85_octanol

Title:	lactofen_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363155
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_CONF85_octanol
Cl	-0.457045	1.722364	2.442301
F	-5.287277	0.385016	-1.298793
F	-4.897269	-0.395819	0.665683
F	-5.778804	1.553115	0.436357
O	2.317844	-1.971056	0.301279
O	0.242131	3.083386	-0.084260
O	-0.234696	-2.453036	0.167290
O	1.959396	-1.662450	-1.886195
O	0.069406	-4.444500	-0.820913
O	4.821019	-1.069010	-0.750411
O	5.931873	0.617811	-0.059082
N	4.897518	0.078072	-0.367403
C	2.454749	0.208491	-0.508580
C	1.944899	-3.346321	0.180725
C	1.346539	2.307057	-0.165988
C	3.672496	0.837803	-0.286555
C	1.289198	0.950619	-0.458584
C	2.568604	2.935498	0.049385
C	2.264302	-1.245688	-0.801875
C	-0.989615	2.492920	-0.086333
C	3.731072	2.199018	-0.014060
C	-3.500410	1.333375	-0.094500
C	2.157252	-3.991542	1.535784
C	-1.453360	1.826087	1.043243
C	-1.787211	2.586045	-1.212128
C	0.489269	-3.476648	-0.242394
C	-2.708074	1.245854	1.042596
C	-3.047719	2.012484	-1.217041
C	-4.865678	0.716835	-0.076064
C	-1.634345	-2.401594	-0.165140
C	-1.855223	-1.786134	-1.526093
H	2.564304	-3.841252	-0.570809
H	0.342916	0.457460	-0.641350
H	2.604814	3.994711	0.266315
H	4.679713	2.690691	0.147312
H	3.202876	-3.911823	1.831308
H	1.907236	-5.050052	1.480510
H	1.537981	-3.530182	2.304945
H	-1.417671	3.107586	-2.085328
H	-3.051312	0.729663	1.929189
H	-3.655593	2.094210	-2.107469
H	-2.078286	-1.784505	0.614645
H	-2.076322	-3.396196	-0.096031
H	-1.438960	-2.397905	-2.326592
H	-1.419548	-0.788487	-1.589573
H	-2.926970	-1.692170	-1.704402

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	1.720687
F2	C29	1.335259
F3	C29	1.337604
F4	C29	1.340052
O5	C14	1.430026
O5	C19	1.321353
O6	C15	1.352436
O6	C20	1.365962
O7	C30	1.439505
O7	C26	1.318995
O8	C19	1.201003
O9	C26	1.203207
O10	N12	1.211753
O11	N12	1.206760
N12	C16	1.443747
C13	C16	1.388610
C13	C17	1.382665
C13	C19	1.495637
C14	C23	1.515780
C14	C26	1.521471
C14	H32	1.092439
C15	C17	1.388821
C15	C18	1.390959
C16	C21	1.389457
C17	H33	1.082617
C18	C21	1.377592
C18	H34	1.081805
C20	C24	1.391283
C20	C25	1.382840
C21	H35	1.080603
C22	C29	1.498138
C22	C28	1.387882
C22	C27	1.388684
C23	H36	1.089504
C23	H38	1.089935
C23	H37	1.089039
C24	C27	1.382381
C25	C28	1.384874
C25	H39	1.082147
C27	H40	1.081810
C28	H41	1.081227
C30	H43	1.090575
C30	H42	1.089012
C30	C31	1.509891
C31	H45	1.090478
C31	H44	1.090109
C31	H46	1.090534

Solvation input


CPCM Dielectric	-0.03874742Eh
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	-2074.26407244	Eh
Nuclear Repulsion	3488.17334360	Eh
Electronic Energy	-5562.43741604	Eh
One Electron Energy	-9788.15511931	Eh
Two Electron Energy	4225.71770327	Eh
Potential Energy	-4141.82366811	Eh
Kinetic Energy	2067.55959568	Eh
Virial Ratio	2.00324270
Dispersion correction	-0.029140753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.71211	-16.39809	-1.68598
y	-16.71297	19.08283	2.36986
z	-5.29314	6.23481	0.94167
μ [Debye]			7.77037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26407244	Eh
Final Single Point Energy	-2074.29321319
CPCM Dielectric	-0.03874742	Eh
Nuclear Repulsion	3488.1733436	Eh
Dispersion correction	-0.029140753	Eh

Report data

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