tolprocarb_CONF118_octanol

Title:	tolprocarb_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399862
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_CONF118_octanol
F	-2.253348	-3.961347	0.333100
F	-1.546108	-2.029878	-0.325088
F	-1.059327	-3.789752	-1.455472
O	1.094347	-2.818506	0.022356
O	0.999953	-1.169234	1.569032
O	0.789274	3.656846	-0.251483
N	2.263004	-0.982558	-0.317357
N	0.823211	1.461348	-0.804667
C	2.869020	0.313634	-0.069109
C	4.395250	0.209001	-0.202053
C	2.246693	1.346132	-1.012239
C	4.951341	-0.785107	0.812773
C	5.073588	1.564658	-0.029546
C	1.419594	-1.599505	0.516168
C	0.215163	2.581610	-0.376193
C	-1.237724	2.446537	-0.065647
C	-2.092898	3.503956	-0.360336
C	-1.755908	1.316725	0.563418
C	-3.971145	2.289388	0.564733
C	0.030231	-3.517628	0.626376
C	-3.443139	3.416783	-0.061682
C	-3.103200	1.244849	0.877102
C	-5.423609	2.208323	0.924424
C	-1.214094	-3.322794	-0.211684
H	2.630811	0.602856	0.957344
H	4.620943	-0.159938	-1.210730
H	2.688746	2.325138	-0.847084
H	2.451838	1.069562	-2.051214
H	6.032873	-0.880239	0.704613
H	4.751644	-0.453348	1.834706
H	4.526400	-1.782714	0.698164
H	4.835259	2.263253	-0.831421
H	4.791443	2.032302	0.916985
H	6.158220	1.446845	-0.024685
H	2.525914	-1.459740	-1.168690
H	0.258809	0.642635	-0.970917
H	-1.708005	4.395449	-0.839478
H	-1.105502	0.499843	0.849022
H	-0.160805	-3.193377	1.650599
H	0.291185	-4.576460	0.644922
H	-4.097131	4.242343	-0.316154
H	-3.483706	0.362870	1.379112
H	-5.570955	2.379418	1.993058
H	-6.013287	2.952617	0.390476
H	-5.837664	1.224867	0.699473

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	1.335885
F2	C24	1.339674
F3	C24	1.337539
O4	C14	1.354843
O4	C20	1.409239
O5	C14	1.212334
O6	C15	1.225271
N7	C9	1.452238
N7	C14	1.336685
N7	H35	1.010738
N8	C11	1.443143
N8	C15	1.344730
N8	H36	1.008206
C9	H25	1.092702
C9	C11	1.530633
C9	C10	1.535578
C10	H26	1.097489
C10	C12	1.525569
C10	C13	1.525682
C11	H28	1.094552
C11	H27	1.086803
C12	H30	1.092836
C12	H29	1.091082
C12	H31	1.090381
C13	H34	1.091023
C13	H33	1.092803
C13	H32	1.089880
C15	C16	1.491832
C16	C18	1.393095
C16	C17	1.391510
C17	C21	1.385620
C17	H37	1.082811
C18	C22	1.385193
C18	H38	1.082540
C19	C21	1.393630
C19	C23	1.498533
C19	C22	1.393544
C20	H40	1.090672
C20	H39	1.091177
C20	C24	1.512828
C21	H41	1.083518
C22	H42	1.083829
C23	H44	1.089401
C23	H43	1.092228
C23	H45	1.090518

Solvation input


CPCM Dielectric	-0.04030737Eh
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	-1257.31862073	Eh
Nuclear Repulsion	2198.81965784	Eh
Electronic Energy	-3456.13827857	Eh
One Electron Energy	-6092.82658149	Eh
Two Electron Energy	2636.68830292	Eh
Potential Energy	-2509.50705978	Eh
Kinetic Energy	1252.18843905	Eh
Virial Ratio	2.00409697
Dispersion correction	-0.021856732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.83811	-21.18968	0.64843
y	22.70231	-25.02019	-2.31789
z	4.91464	-5.82452	-0.90988
μ [Debye]			6.54035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31862073	Eh
Final Single Point Energy	-1257.34047747
CPCM Dielectric	-0.04030737	Eh
Nuclear Repulsion	2198.81965784	Eh
Dispersion correction	-0.021856732	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License