tolprocarb_CONF35_octanol

Title:	tolprocarb_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399804
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_CONF35_octanol
F	-2.234496	-3.745837	0.542342
F	-0.705188	-3.955341	-0.964918
F	-0.152351	-3.506471	1.061290
O	0.058970	-1.268352	-0.584298
O	0.512157	-0.554903	1.512411
O	0.687875	2.090776	-1.933100
N	2.013743	-0.322403	-0.188534
N	1.235313	2.352348	0.245215
C	2.927684	0.578980	0.482306
C	4.390188	0.183331	0.239868
C	2.635604	2.038923	0.092411
C	4.764007	0.094937	-1.236931
C	4.719056	-1.121919	0.955019
C	0.844520	-0.693948	0.355258
C	0.349633	2.234258	-0.763993
C	-1.093526	2.247474	-0.380261
C	-1.990628	1.588838	-1.218874
C	-1.582413	2.849920	0.776966
C	-3.827357	2.097607	0.270772
C	-1.191472	-1.776632	-0.179678
C	-3.333001	1.507658	-0.890995
C	-2.930263	2.777812	1.091228
C	-5.284476	2.025684	0.610960
C	-1.065382	-3.254974	0.117305
H	2.737733	0.483785	1.553376
H	4.993961	0.977880	0.692003
H	3.222337	2.699263	0.732831
H	2.929622	2.241988	-0.935795
H	5.835581	-0.081141	-1.342194
H	4.259296	-0.734011	-1.738893
H	4.536544	1.008473	-1.788490
H	5.774319	-1.375450	0.839513
H	4.512179	-1.057189	2.025006
H	4.137655	-1.954906	0.554470
H	2.103580	-0.414255	-1.190818
H	0.881867	2.335415	1.189283
H	-1.636018	1.119938	-2.127551
H	-0.927976	3.399701	1.442842
H	-1.883523	-1.638931	-1.011182
H	-1.595915	-1.258721	0.691127
H	-4.007376	0.971252	-1.548285
H	-3.288270	3.257054	1.994581
H	-5.451400	2.099151	1.685291
H	-5.834950	2.844074	0.141157
H	-5.732509	1.095640	0.261355

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	1.337322
F2	C24	1.338454
F3	C24	1.337155
O4	C20	1.409138
O4	C14	1.352699
O5	C14	1.211941
O6	C15	1.225482
N7	C14	1.341953
N7	H35	1.010485
N7	C9	1.448380
N8	C15	1.347915
N8	C11	1.443052
N8	H36	1.008204
C9	C10	1.534351
C9	H25	1.091941
C9	C11	1.539078
C10	H26	1.095571
C10	C12	1.525939
C10	C13	1.524229
C11	H28	1.088526
C11	H27	1.091074
C12	H30	1.092636
C12	H29	1.091034
C12	H31	1.091103
C13	H33	1.091724
C13	H32	1.091421
C13	H34	1.091940
C15	C16	1.493363
C16	C18	1.393243
C16	C17	1.393508
C17	C21	1.384218
C17	H37	1.082270
C18	C22	1.385879
C18	H38	1.083484
C19	C21	1.393603
C19	C23	1.498031
C19	C22	1.393056
C20	H40	1.090920
C20	C24	1.513140
C20	H39	1.090548
C21	H41	1.083763
C22	H42	1.083461
C23	H44	1.092474
C23	H43	1.089701
C23	H45	1.089926

Solvation input


CPCM Dielectric	-0.03759150Eh
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	-1257.31862817	Eh
Nuclear Repulsion	2262.93581627	Eh
Electronic Energy	-3520.25444444	Eh
One Electron Energy	-6221.64661959	Eh
Two Electron Energy	2701.39217515	Eh
Potential Energy	-2509.50918961	Eh
Kinetic Energy	1252.19056144	Eh
Virial Ratio	2.00409528
Dispersion correction	-0.024184975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.37981	-17.31620	0.06361
y	25.59373	-24.44218	1.15154
z	1.24274	-0.42930	0.81344
μ [Debye]			3.58725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31862817	Eh
Final Single Point Energy	-1257.34281315
CPCM Dielectric	-0.0375915	Eh
Nuclear Repulsion	2262.93581627	Eh
Dispersion correction	-0.024184975	Eh

Report data

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