tolprocarb_CONF107_octanol

Title:	tolprocarb_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399868
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H21F3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
tolprocarb_CONF107_octanol
F	-0.840938	-4.598417	-0.658460
F	1.156260	-4.156898	-1.310767
F	0.712644	-6.076545	-0.424971
O	0.550434	-2.847496	1.056793
O	2.749598	-2.409797	0.754851
O	-1.138614	0.886164	1.203734
N	1.170409	-0.769072	0.670031
N	0.543308	2.360497	0.913078
C	2.054272	0.369153	0.488503
C	2.174909	0.792607	-0.985123
C	1.612315	1.517429	1.411355
C	2.579236	-0.369269	-1.886055
C	3.172691	1.936743	-1.141060
C	1.600624	-2.023119	0.812184
C	-0.746267	2.001959	0.865994
C	-1.708822	3.023998	0.366517
C	-1.519498	4.392940	0.536736
C	-2.866393	2.583019	-0.272495
C	-3.606987	4.863918	-0.594357
C	0.782508	-4.235632	1.027297
C	-2.460604	5.296643	0.067178
C	-3.792279	3.491024	-0.754156
C	-4.604801	5.839016	-1.139433
C	0.450602	-4.767277	-0.350134
H	3.045592	0.068365	0.838681
H	1.191987	1.144293	-1.318464
H	1.336283	1.107660	2.384694
H	2.462847	2.173838	1.584564
H	3.553357	-0.776954	-1.608180
H	1.853215	-1.182031	-1.868929
H	2.651112	-0.031235	-2.921521
H	4.160042	1.652131	-0.769495
H	3.284665	2.204618	-2.192677
H	2.873846	2.845101	-0.615935
H	0.184785	-0.567129	0.794116
H	0.813535	3.241967	0.506837
H	-0.652781	4.773981	1.063211
H	-3.042373	1.523544	-0.406357
H	0.118099	-4.698363	1.758640
H	1.809743	-4.497779	1.285493
H	-2.300740	6.356445	0.225032
H	-4.678076	3.125884	-1.260428
H	-4.533593	6.807992	-0.646512
H	-4.441794	6.004252	-2.206973
H	-5.625786	5.474278	-1.025457

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C24	1.338527
F2	C24	1.339153
F3	C24	1.337329
O4	C14	1.357325
O4	C20	1.407711
O5	C14	1.213651
O6	C15	1.230042
N7	C9	1.452488
N7	C14	1.333389
N7	H35	1.013722
N8	C15	1.339317
N8	C11	1.449765
N8	H36	1.007494
C9	C11	1.538025
C9	C10	1.537999
C9	H25	1.093533
C10	C13	1.526084
C10	H26	1.095872
C10	C12	1.524833
C11	H28	1.088246
C11	H27	1.091555
C12	H31	1.091615
C12	H29	1.091940
C12	H30	1.089946
C13	H34	1.090953
C13	H33	1.090960
C13	H32	1.092669
C15	C16	1.490152
C16	C18	1.393833
C16	C17	1.392415
C17	H37	1.083313
C17	C21	1.386667
C18	H38	1.082301
C18	C22	1.383378
C19	C21	1.392506
C19	C22	1.394527
C19	C23	1.497851
C20	H40	1.091145
C20	H39	1.091065
C20	C24	1.513316
C21	H41	1.083353
C22	H42	1.083640
C23	H43	1.089475
C23	H45	1.090154
C23	H44	1.092482

Solvation input


CPCM Dielectric	-0.03698201Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31900478	Eh
Nuclear Repulsion	2141.05473352	Eh
Electronic Energy	-3398.37373830	Eh
One Electron Energy	-5978.21713899	Eh
Two Electron Energy	2579.84340068	Eh
Potential Energy	-2509.50385253	Eh
Kinetic Energy	1252.18484775	Eh
Virial Ratio	2.00410016
Dispersion correction	-0.021300042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.92164	-3.11509	-0.19346
y	47.94669	-44.51757	3.42911
z	-3.72750	3.85038	0.12288
μ [Debye]			8.73556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31900478	Eh
Final Single Point Energy	-1257.34030482
CPCM Dielectric	-0.03698201	Eh
Nuclear Repulsion	2141.05473352	Eh
Dispersion correction	-0.021300042	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License