lactofen_CONF443_octanol

Title:	lactofen_CONF443_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363194
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_CONF443_octanol
Cl	-2.510155	0.603342	2.458259
F	-5.434697	4.509458	-1.444461
F	-6.015211	4.001111	0.563285
F	-4.491219	5.476823	0.228211
O	3.487523	-2.486329	0.335254
O	-1.099766	0.226253	-0.047866
O	1.783050	-4.407432	0.014691
O	3.130084	-2.439962	-1.877180
O	3.334978	-5.943448	-0.473425
O	5.020629	-0.315199	-0.761441
O	4.924979	1.765388	-0.298248
N	4.406300	0.691475	-0.482651
C	2.350807	-0.649005	-0.516330
C	4.058183	-3.792055	0.253771
C	0.230579	0.421084	-0.164468
C	2.970696	0.588725	-0.367729
C	0.976872	-0.724749	-0.420277
C	0.851844	1.654828	-0.012232
C	3.065535	-1.936014	-0.790137
C	-1.976812	1.266522	-0.094741
C	2.226411	1.731969	-0.118937
C	-3.920143	3.233264	-0.177537
C	4.641013	-4.113779	1.616890
C	-2.754320	1.525625	1.026862
C	-2.157663	2.007383	-1.250804
C	3.019221	-4.833512	-0.129185
C	-3.733284	2.502570	0.987105
C	-3.127020	2.993517	-1.292831
C	-4.967331	4.303478	-0.209746
C	0.704587	-5.318257	-0.274097
C	-0.585562	-4.543955	-0.187839
H	4.848485	-3.814359	-0.501200
H	0.469842	-1.675429	-0.530496
H	0.286821	2.553546	0.194256
H	2.710000	2.690986	-0.001058
H	5.095886	-5.102349	1.599601
H	3.877570	-4.098654	2.394712
H	5.417413	-3.393913	1.872636
H	-1.552841	1.800329	-2.124464
H	-4.336373	2.680259	1.867328
H	-3.257835	3.556434	-2.206623
H	0.724054	-6.133735	0.451753
H	0.839475	-5.744470	-1.269611
H	-0.632647	-3.757671	-0.941680
H	-0.726271	-4.096454	0.796359
H	-1.419869	-5.222421	-0.366467

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	1.720209
F2	C29	1.336181
F3	C29	1.336808
F4	C29	1.339861
O5	C14	1.427310
O5	C19	1.321902
O6	C15	1.349583
O6	C20	1.361458
O7	C26	1.315433
O7	C30	1.440862
O8	C19	1.199914
O9	C26	1.204227
O10	N12	1.211824
O11	N12	1.206781
N12	C16	1.443857
C13	C16	1.392236
C13	C19	1.497397
C13	C17	1.379370
C14	C23	1.517001
C14	C26	1.520109
C14	H32	1.093186
C15	C18	1.389701
C15	C17	1.391159
C16	C21	1.386674
C17	H33	1.083061
C18	C21	1.380859
C18	H34	1.081472
C20	C24	1.389117
C20	C25	1.384942
C21	H35	1.080494
C22	C27	1.387523
C22	C29	1.497664
C22	C28	1.389390
C23	H38	1.089225
C23	H36	1.088338
C23	H37	1.089991
C24	C27	1.383609
C25	H39	1.082572
C25	C28	1.383430
C27	H40	1.081703
C28	H41	1.081205
C30	H42	1.091898
C30	C31	1.507139
C30	H43	1.091284
C31	H44	1.090292
C31	H46	1.090088
C31	H45	1.090276

Solvation input


CPCM Dielectric	-0.03930991Eh
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	-2074.26534397	Eh
Nuclear Repulsion	3245.56654651	Eh
Electronic Energy	-5319.83189048	Eh
One Electron Energy	-9303.16463632	Eh
Two Electron Energy	3983.33274584	Eh
Potential Energy	-4141.82546673	Eh
Kinetic Energy	2067.56012276	Eh
Virial Ratio	2.00324306
Dispersion correction	-0.023873260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.30535	-31.70116	-2.39581
y	-41.99371	42.79289	0.79918
z	-1.45401	2.30934	0.85533
μ [Debye]			6.77768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26534397	Eh
Final Single Point Energy	-2074.28921723
CPCM Dielectric	-0.03930991	Eh
Nuclear Repulsion	3245.56654651	Eh
Dispersion correction	-0.023873260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License