lactofen_CONF235_octanol

Title:	lactofen_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363252
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_CONF235_octanol
Cl	-1.331650	3.524713	-1.909165
F	-4.715143	-0.741000	0.029821
F	-5.234732	0.382950	1.785392
F	-5.656867	1.181289	-0.167468
O	2.431129	-2.243894	0.416988
O	0.350837	2.847333	0.367532
O	-0.111350	-2.756406	0.182040
O	2.094762	-1.750204	-1.738792
O	0.258048	-4.635252	-0.988260
O	4.942147	-1.261922	-0.468608
O	6.012250	0.324292	0.478306
N	4.998888	-0.165053	0.042685
C	2.564335	-0.001282	-0.200168
C	2.085232	-3.608886	0.167316
C	1.453480	2.070076	0.277116
C	3.774137	0.595385	0.132222
C	1.402275	0.745919	-0.140790
C	2.667353	2.664971	0.602496
C	2.384338	-1.425613	-0.619388
C	-0.878639	2.260078	0.423186
C	3.828285	1.926530	0.524130
C	-3.407363	1.145473	0.515540
C	2.282244	-4.369513	1.463012
C	-1.788862	2.516570	-0.592713
C	-1.234447	1.444634	1.486224
C	0.642821	-3.723123	-0.303554
C	-3.059654	1.967742	-0.545374
C	-2.495328	0.880762	1.530639
C	-4.756515	0.498150	0.542634
C	-1.499475	-2.687722	-0.194308
C	-1.681444	-1.917962	-1.479834
H	2.729224	-4.023746	-0.611642
H	0.462746	0.284088	-0.415300
H	2.699285	3.701044	0.911875
H	4.771141	2.393335	0.770403
H	2.053766	-5.423174	1.308214
H	1.640315	-3.989966	2.257964
H	3.320675	-4.298690	1.785530
H	-0.523371	1.252279	2.279575
H	-3.755895	2.183351	-1.344299
H	-2.754589	0.244036	2.365666
H	-1.983004	-2.175580	0.636147
H	-1.923154	-3.690129	-0.262699
H	-1.293349	-0.901944	-1.398252
H	-2.745191	-1.849419	-1.707953
H	-1.195277	-2.408389	-2.323244

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	1.720012
F2	C29	1.341708
F3	C29	1.336566
F4	C29	1.334750
O5	C14	1.430099
O5	C19	1.321306
O6	C15	1.352082
O6	C20	1.363663
O7	C30	1.439877
O7	C26	1.318756
O8	C19	1.200949
O9	C26	1.203683
O10	N12	1.211512
O11	N12	1.206701
N12	C16	1.444402
C13	C16	1.389286
C13	C17	1.382830
C13	C19	1.495615
C14	C23	1.515320
C14	C26	1.521617
C14	H32	1.092525
C15	C17	1.389482
C15	C18	1.390417
C16	C21	1.388694
C17	H33	1.082293
C18	C21	1.378114
C18	H34	1.081750
C20	C25	1.386217
C20	C24	1.387928
C21	H35	1.080525
C22	C28	1.390074
C22	C29	1.496654
C22	C27	1.386566
C23	H38	1.089666
C23	H37	1.089990
C23	H36	1.089204
C24	C27	1.385051
C25	C28	1.381935
C25	H39	1.082606
C27	H40	1.081443
C28	H41	1.081622
C30	H43	1.090413
C30	H42	1.088919
C30	C31	1.509377
C31	H44	1.090672
C31	H45	1.090089
C31	H46	1.090054

Solvation input


CPCM Dielectric	-0.03933729Eh
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	-2074.26397057	Eh
Nuclear Repulsion	3439.96881179	Eh
Electronic Energy	-5514.23278235	Eh
One Electron Energy	-9691.51220703	Eh
Two Electron Energy	4177.27942468	Eh
Potential Energy	-4141.82864563	Eh
Kinetic Energy	2067.56467507	Eh
Virial Ratio	2.00324019
Dispersion correction	-0.028131116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.68483	-19.07678	-1.39195
y	-22.73750	24.49550	1.75800
z	5.35672	-3.06034	2.29638
μ [Debye]			8.15812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26397057	Eh
Final Single Point Energy	-2074.29210168
CPCM Dielectric	-0.03933729	Eh
Nuclear Repulsion	3439.96881179	Eh
Dispersion correction	-0.028131116	Eh

Report data

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