tolprocarb_CONF57_octanol

Title:	tolprocarb_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399780
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_CONF57_octanol
F	-2.528222	-3.408259	0.365018
F	-2.028455	-1.731541	-0.899482
F	-1.021267	-3.612766	-1.164857
O	0.544802	-1.716535	0.046968
O	1.302040	-0.811384	1.960338
O	0.556254	1.600590	-1.982404
N	2.326361	-0.407087	-0.037164
N	1.258139	2.192543	0.082114
C	3.175356	0.679769	0.406650
C	4.656298	0.423746	0.099369
C	2.667715	2.012472	-0.165089
C	4.945947	0.211332	-1.383264
C	5.175572	-0.750342	0.921016
C	1.392057	-0.949640	0.757734
C	0.307600	1.856757	-0.809475
C	-1.095641	1.820488	-0.304493
C	-2.134258	2.032738	-1.210622
C	-1.414768	1.514381	1.015087
C	-3.779630	1.664341	0.524233
C	-0.483865	-2.358585	0.771093
C	-3.451854	1.968026	-0.797892
C	-2.739752	1.435753	1.419287
C	-5.211898	1.584581	0.954626
C	-1.516802	-2.778815	-0.244412
H	3.074906	0.732401	1.492249
H	5.189538	1.325092	0.422053
H	3.218897	2.830753	0.300361
H	2.843910	2.077769	-1.237366
H	4.607289	1.041474	-2.004721
H	6.019997	0.110293	-1.546555
H	4.479492	-0.701033	-1.762151
H	6.244701	-0.897526	0.758596
H	5.024807	-0.591821	1.990626
H	4.672508	-1.680656	0.649195
H	2.236071	-0.554037	-1.033043
H	0.985598	2.419725	1.025398
H	-1.910444	2.260555	-2.244811
H	-0.641866	1.303365	1.743662
H	-0.957787	-1.695355	1.497614
H	-0.111842	-3.240885	1.298798
H	-4.242582	2.150095	-1.516433
H	-2.964099	1.184688	2.448930
H	-5.757235	0.835802	0.377585
H	-5.302202	1.323964	2.008353
H	-5.723464	2.536649	0.802139

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	1.338124
F2	C24	1.337045
F3	C24	1.337254
O4	C14	1.345792
O4	C20	1.412353
O5	C14	1.213867
O6	C15	1.226056
N7	H35	1.010704
N7	C14	1.341324
N7	C9	1.448799
N8	C11	1.442373
N8	H36	1.007807
N8	C15	1.345811
C9	C10	1.534001
C9	H25	1.091506
C9	C11	1.536451
C10	H26	1.095853
C10	C12	1.525522
C10	C13	1.524215
C11	H27	1.090885
C11	H28	1.088617
C12	H31	1.092495
C12	H30	1.091080
C12	H29	1.090887
C13	H34	1.091991
C13	H33	1.091753
C13	H32	1.091366
C15	C16	1.491780
C16	C18	1.391702
C16	C17	1.394577
C17	H37	1.082377
C17	C21	1.382242
C18	C22	1.387495
C18	H38	1.082925
C19	C22	1.390942
C19	C23	1.497662
C19	C21	1.395592
C20	H39	1.091929
C20	H40	1.093310
C20	C24	1.508245
C21	H41	1.083836
C22	H42	1.083296
C23	H45	1.091506
C23	H44	1.089228
C23	H43	1.091347

Solvation input


CPCM Dielectric	-0.03795941Eh
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	-1257.31994854	Eh
Nuclear Repulsion	2271.81933268	Eh
Electronic Energy	-3529.13928122	Eh
One Electron Energy	-6239.57020836	Eh
Two Electron Energy	2710.43092714	Eh
Potential Energy	-2509.51225613	Eh
Kinetic Energy	1252.19230760	Eh
Virial Ratio	2.00409493
Dispersion correction	-0.024100406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.43426	-23.78572	0.64854
y	21.00489	-20.12940	0.87550
z	6.81883	-5.30707	1.51176
μ [Debye]			4.73656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31994854	Eh
Final Single Point Energy	-1257.34404894
CPCM Dielectric	-0.03795941	Eh
Nuclear Repulsion	2271.81933268	Eh
Dispersion correction	-0.024100406	Eh

Report data

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