tolprocarb_CONF64_octanol

Title:	tolprocarb_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399775
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_CONF64_octanol
F	-1.541870	-1.467581	0.856613
F	-2.195686	-1.848927	-1.151543
F	-2.453275	-3.359562	0.362778
O	0.649976	-2.027229	-0.796085
O	1.354865	-1.824155	1.339895
O	0.736050	1.902218	-1.645362
N	2.295596	-0.616507	-0.346317
N	1.181607	1.782518	0.564256
C	3.115524	0.242988	0.484425
C	4.607471	0.095483	0.149091
C	2.612463	1.693917	0.409510
C	5.478244	0.798997	1.184607
C	4.964279	0.555539	-1.260550
C	1.433330	-1.499290	0.174890
C	0.341921	1.833478	-0.485794
C	-1.116977	1.801424	-0.178490
C	-1.985114	1.375489	-1.180745
C	-1.653003	2.185281	1.048906
C	-3.890352	1.677723	0.276918
C	-0.272033	-3.023532	-0.415722
C	-3.348012	1.307396	-0.952078
C	-3.019925	2.125697	1.267943
C	-5.362131	1.569639	0.531623
C	-1.618918	-2.413010	-0.083797
H	2.979336	-0.100924	1.510930
H	4.818588	-0.976885	0.215822
H	3.085270	2.279591	1.198311
H	2.884159	2.156548	-0.537754
H	5.377929	1.885234	1.139961
H	5.230629	0.482492	2.200061
H	6.531521	0.567227	1.019006
H	5.997404	0.292299	-1.492832
H	4.339536	0.090194	-2.025891
H	4.877439	1.637799	-1.373520
H	2.215517	-0.397558	-1.329233
H	0.808765	1.580014	1.478626
H	-1.592268	1.086115	-2.146472
H	-1.020562	2.562215	1.843586
H	0.077139	-3.613949	0.432737
H	-0.391289	-3.693050	-1.268572
H	-4.001922	0.960652	-1.743549
H	-3.416387	2.439962	2.225968
H	-5.941506	1.754405	-0.372966
H	-5.621021	0.566904	0.879939
H	-5.692633	2.272485	1.295879

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	1.335718
F2	C24	1.338257
F3	C24	1.338485
O4	C14	1.354679
O4	C20	1.409750
O5	C14	1.211995
O6	C15	1.226646
N7	C14	1.339577
N7	H35	1.010186
N7	C9	1.449533
N8	C11	1.441924
N8	H36	1.008014
N8	C15	1.345464
C9	H25	1.091116
C9	C10	1.536266
C9	C11	1.537491
C10	C13	1.525140
C10	H26	1.094987
C10	C12	1.524949
C11	H28	1.088648
C11	H27	1.090306
C12	H31	1.091116
C12	H29	1.091772
C12	H30	1.092078
C13	H34	1.091600
C13	H33	1.092061
C13	H32	1.091145
C15	C16	1.491257
C16	C17	1.392694
C16	C18	1.393259
C17	H37	1.081986
C17	C21	1.383624
C18	C22	1.385642
C18	H38	1.083318
C19	C23	1.497561
C19	C22	1.393002
C19	C21	1.393451
C20	C24	1.515589
C20	H39	1.091053
C20	H40	1.090793
C21	H41	1.083631
C22	H42	1.083400
C23	H43	1.089998
C23	H45	1.089638
C23	H44	1.092623

Solvation input


CPCM Dielectric	-0.03805045Eh
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	-1257.31721199	Eh
Nuclear Repulsion	2288.62273730	Eh
Electronic Energy	-3545.93994929	Eh
One Electron Energy	-6273.72136411	Eh
Two Electron Energy	2727.78141482	Eh
Potential Energy	-2509.51358025	Eh
Kinetic Energy	1252.19636826	Eh
Virial Ratio	2.00408949
Dispersion correction	-0.023793375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.00413	-25.35558	0.64855
y	19.32129	-19.43661	-0.11532
z	2.80122	-2.00392	0.79730
μ [Debye]			2.62878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31721199	Eh
Final Single Point Energy	-1257.34100537
CPCM Dielectric	-0.03805045	Eh
Nuclear Repulsion	2288.6227373	Eh
Dispersion correction	-0.023793375	Eh

Report data

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