lactofen_CONF468_octanol

Title:	lactofen_CONF468_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363188
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_CONF468_octanol
Cl	-2.247217	1.772395	-2.792081
F	-4.393747	5.342138	1.603022
F	-5.465371	4.959566	-0.219631
F	-5.914961	3.821253	1.545861
O	3.086006	-2.586135	0.721987
O	-1.111460	0.443062	-0.473362
O	1.578040	-4.431258	-0.333948
O	3.405239	-2.268365	-1.472811
O	3.264429	-5.885458	-0.583611
O	4.971595	-0.399386	0.295725
O	4.874875	1.698815	0.672098
N	4.360976	0.642578	0.394766
C	2.316257	-0.589813	-0.183055
C	3.663701	-3.890195	0.652578
C	0.211749	0.565221	-0.238251
C	2.935056	0.607323	0.168555
C	0.951506	-0.604731	-0.384493
C	0.833422	1.760705	0.103344
C	3.035155	-1.885850	-0.397309
C	-1.982088	1.436149	-0.137068
C	2.199272	1.774185	0.305903
C	-3.881441	3.349811	0.476390
C	3.780496	-4.402000	2.075324
C	-2.630024	2.124623	-1.152275
C	-2.276209	1.712311	1.189277
C	2.818629	-4.843415	-0.176160
C	-3.589139	3.078671	-0.850182
C	-3.223934	2.669460	1.497406
C	-4.915482	4.370222	0.843289
C	0.657701	-5.274197	-1.055379
C	0.050999	-6.330719	-0.162610
H	4.654356	-3.838231	0.193511
H	0.446498	-1.523799	-0.656046
H	0.276493	2.681965	0.207948
H	2.682605	2.704170	0.568836
H	4.223067	-5.395811	2.075870
H	2.808013	-4.456893	2.562885
H	4.429126	-3.748765	2.656795
H	-1.771706	1.167617	1.977355
H	-4.088325	3.596644	-1.657076
H	-3.446830	2.869812	2.537633
H	1.154053	-5.714482	-1.920755
H	-0.106834	-4.590376	-1.420244
H	-0.459503	-5.884818	0.691081
H	0.793565	-7.038011	0.205185
H	-0.688325	-6.894005	-0.733279

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	1.720340
F2	C29	1.339411
F3	C29	1.333980
F4	C29	1.339378
O5	C14	1.427978
O5	C19	1.321290
O6	C15	1.349475
O6	C20	1.362831
O7	C26	1.316750
O7	C30	1.441538
O8	C19	1.199994
O9	C26	1.204412
O10	N12	1.211756
O11	N12	1.206914
N12	C16	1.444182
C13	C16	1.392723
C13	C19	1.497475
C13	C17	1.379618
C14	C23	1.516506
C14	C26	1.519731
C14	H32	1.093087
C15	C18	1.390089
C15	C17	1.391910
C16	C21	1.386293
C17	H33	1.083264
C18	C21	1.380854
C18	H34	1.081588
C20	C25	1.386349
C20	C24	1.387250
C21	H35	1.080563
C22	C28	1.392001
C22	C29	1.498364
C22	C27	1.385190
C23	H38	1.088828
C23	H36	1.087902
C23	H37	1.089244
C24	C27	1.386135
C25	H39	1.082720
C25	C28	1.381760
C27	H40	1.081000
C28	H41	1.082541
C30	H43	1.088693
C30	C31	1.510418
C30	H42	1.090455
C31	H45	1.089467
C31	H44	1.090059
C31	H46	1.090667

Solvation input


CPCM Dielectric	-0.03914239Eh
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	-2074.26507050	Eh
Nuclear Repulsion	3219.82111630	Eh
Electronic Energy	-5294.08618679	Eh
One Electron Energy	-9251.81385334	Eh
Two Electron Energy	3957.72766655	Eh
Potential Energy	-4141.81310646	Eh
Kinetic Energy	2067.54803597	Eh
Virial Ratio	2.00324879
Dispersion correction	-0.023380672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.63333	-30.44399	-2.81065
y	-50.28835	50.70204	0.41370
z	8.25622	-6.69109	1.56514
μ [Debye]			8.24443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.2650705	Eh
Final Single Point Energy	-2074.28845117
CPCM Dielectric	-0.03914239	Eh
Nuclear Repulsion	3219.8211163	Eh
Dispersion correction	-0.023380672	Eh

Report data

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