lactofen_CONF192_octanol

Title:	lactofen_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363278
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_CONF192_octanol
Cl	-1.998672	0.804317	2.117059
F	-6.183728	4.226792	0.648376
F	-4.635857	5.367572	1.609858
F	-5.044717	5.654845	-0.482514
O	2.634019	-2.644402	0.551522
O	-1.432644	0.518476	-0.754406
O	2.887554	-5.960992	-0.633981
O	2.974726	-2.431587	-1.653395
O	1.099390	-4.617013	-0.484066
O	4.615271	1.537146	0.316189
O	4.603921	-0.579696	0.049639
N	4.048046	0.496894	0.089161
C	1.948416	-0.658871	-0.441413
C	3.178819	-3.962018	0.538326
C	-0.099805	0.585697	-0.541732
C	2.623447	0.522462	-0.143962
C	0.583692	-0.622419	-0.640071
C	0.578167	1.765743	-0.259376
C	2.612610	-1.991435	-0.597007
C	-2.231223	1.582585	-0.450212
C	1.944249	1.727818	-0.061744
C	-3.964385	3.654738	0.143866
C	3.269459	-4.421631	1.981080
C	-2.607108	1.819288	0.868633
C	-2.715056	2.387433	-1.464937
C	2.256726	-4.865943	-0.264914
C	-3.475406	2.852752	1.169075
C	-3.588325	3.421840	-1.171675
C	-4.953238	4.730809	0.477244
C	2.173500	-6.949519	-1.401126
C	2.125775	-6.590138	-2.867679
H	4.174313	-3.952092	0.085819
H	0.037874	-1.530942	-0.864829
H	0.063400	2.715068	-0.196000
H	2.469514	2.646252	0.157781
H	3.706514	-5.417717	2.030102
H	2.287971	-4.450379	2.455301
H	3.913239	-3.748319	2.546720
H	-2.414893	2.195221	-2.486930
H	-3.762885	3.018425	2.199584
H	-3.961297	4.034016	-1.981380
H	1.173751	-7.094906	-0.989626
H	2.735454	-7.869074	-1.247079
H	1.540210	-5.690424	-3.054923
H	1.660241	-7.409185	-3.417574
H	3.127070	-6.444466	-3.273956

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	1.720153
F2	C29	1.340681
F3	C29	1.337540
F4	C29	1.335420
O5	C19	1.321341
O5	C14	1.425866
O6	C15	1.351373
O6	C20	1.364768
O7	C26	1.316543
O7	C30	1.440684
O8	C19	1.200341
O9	C26	1.203919
O10	N12	1.206404
O11	N12	1.212273
N12	C16	1.443774
C13	C19	1.497027
C13	C16	1.392728
C13	C17	1.379589
C14	C26	1.520701
C14	C23	1.516904
C14	H32	1.093558
C15	C18	1.389921
C15	C17	1.391540
C16	C21	1.385984
C17	H33	1.083442
C18	H34	1.081767
C18	C21	1.380825
C20	C24	1.391643
C20	C25	1.382585
C21	H35	1.080563
C22	C27	1.390444
C22	C29	1.498966
C22	C28	1.387916
C23	H38	1.089840
C23	H36	1.088856
C23	H37	1.090427
C24	C27	1.382843
C25	H39	1.082365
C25	C28	1.385135
C27	H40	1.082608
C28	H41	1.081429
C30	H43	1.088625
C30	C31	1.510699
C30	H42	1.090856
C31	H45	1.090846
C31	H46	1.090355
C31	H44	1.089694

Solvation input


CPCM Dielectric	-0.03702684Eh
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	-2074.26618822	Eh
Nuclear Repulsion	3218.77561482	Eh
Electronic Energy	-5293.04180304	Eh
One Electron Energy	-9251.13895005	Eh
Two Electron Energy	3958.09714701	Eh
Potential Energy	-4141.80510701	Eh
Kinetic Energy	2067.53891879	Eh
Virial Ratio	2.00325376
Dispersion correction	-0.023287277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.91260	-35.11185	-1.19924
y	-51.97785	51.53726	-0.44059
z	-12.03488	11.93883	-0.09605
μ [Debye]			3.25660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2074.26618822	Eh
Final Single Point Energy	-2074.2894755
CPCM Dielectric	-0.03702684	Eh
Nuclear Repulsion	3218.77561482	Eh
Dispersion correction	-0.023287277	Eh

Report data

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