lactofen_CONF172_octanol

Title:	lactofen_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363288
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_CONF172_octanol
Cl	-0.915588	1.600675	2.565617
F	-5.088246	-0.228878	-0.364804
F	-5.880759	1.616451	0.395105
F	-5.539525	1.379906	-1.717430
O	2.548351	-2.052980	0.066423
O	0.191851	3.025604	0.249131
O	0.133681	-2.927833	0.233567
O	1.753809	-1.586460	-1.977590
O	0.621654	-4.997040	-0.463295
O	4.778305	-0.912260	-1.182705
O	5.827470	0.455096	0.079303
N	4.822296	0.057736	-0.458391
C	2.370438	0.187107	-0.513199
C	2.411222	-3.457279	-0.143762
C	1.276870	2.238956	0.075342
C	3.594122	0.786699	-0.239066
C	1.205472	0.920383	-0.361075
C	2.505180	2.830047	0.353898
C	2.212619	-1.243404	-0.923099
C	-1.062665	2.529230	0.042369
C	3.663860	2.102582	0.195924
C	-3.646585	1.623367	-0.336276
C	3.155339	-4.152453	0.980020
C	-1.723491	1.860597	1.069019
C	-1.694290	2.740475	-1.168285
C	0.951847	-3.879737	-0.155583
C	-3.016733	1.410179	0.884795
C	-2.990948	2.290096	-1.360428
C	-5.040417	1.102419	-0.512035
C	-1.279327	-3.205893	0.268304
C	-1.994474	-1.895551	0.470758
H	2.847933	-3.740711	-1.105415
H	0.253722	0.448232	-0.571925
H	2.548513	3.859577	0.683326
H	4.617382	2.571553	0.393506
H	4.200802	-3.845609	0.979495
H	3.124772	-5.230153	0.832031
H	2.723223	-3.924574	1.954676
H	-1.172605	3.262754	-1.959753
H	-3.518351	0.890892	1.691672
H	-3.466281	2.466146	-2.315089
H	-1.483244	-3.901349	1.085116
H	-1.586531	-3.677961	-0.666259
H	-1.688083	-1.407391	1.396423
H	-3.066314	-2.082282	0.531048
H	-1.819357	-1.214704	-0.362901

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	1.720486
F2	C29	1.340267
F3	C29	1.339144
F4	C29	1.333823
O5	C14	1.426548
O5	C19	1.321848
O6	C20	1.364899
O6	C15	1.351401
O7	C30	1.440526
O7	C26	1.314136
O8	C19	1.200061
O9	C26	1.205023
O10	N12	1.211387
O11	N12	1.207222
N12	C16	1.444957
C13	C16	1.389986
C13	C17	1.384912
C13	C19	1.496425
C14	C23	1.516530
C14	H32	1.093539
C14	C26	1.519337
C15	C17	1.390752
C15	C18	1.391304
C16	C21	1.387670
C17	H33	1.083149
C18	C21	1.377207
C18	H34	1.081819
C20	C24	1.392039
C20	C25	1.381759
C21	H35	1.080822
C22	C28	1.386822
C22	C27	1.390387
C22	C29	1.498348
C23	H37	1.088243
C23	H36	1.089562
C23	H38	1.090233
C24	C27	1.381771
C25	C28	1.386031
C25	H39	1.082290
C27	H40	1.082742
C28	H41	1.080885
C30	C31	1.506459
C30	H42	1.091981
C30	H43	1.091160
C31	H44	1.090427
C31	H45	1.089653
C31	H46	1.090507

Solvation input


CPCM Dielectric	-0.03769178Eh
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	-2074.26594034	Eh
Nuclear Repulsion	3425.33688769	Eh
Electronic Energy	-5499.60282803	Eh
One Electron Energy	-9662.72311994	Eh
Two Electron Energy	4163.12029191	Eh
Potential Energy	-4141.80965140	Eh
Kinetic Energy	2067.54371106	Eh
Virial Ratio	2.00325131
Dispersion correction	-0.027528039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39745	-20.79268	-1.39523
y	-19.58677	21.89264	2.30587
z	0.68336	0.33584	1.01920
μ [Debye]			7.32394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26594034	Eh
Final Single Point Energy	-2074.29346838
CPCM Dielectric	-0.03769178	Eh
Nuclear Repulsion	3425.33688769	Eh
Dispersion correction	-0.027528039	Eh

Report data

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