tolprocarb_CONF117_octanol

Title:	tolprocarb_CONF117_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399863
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_CONF117_octanol
F	-2.147005	-3.873783	0.284035
F	-1.352241	-1.966465	-0.335920
F	-0.693719	-3.762976	-1.306825
O	1.224084	-2.758045	0.417061
O	0.884989	-0.934620	1.714717
O	0.724023	3.645931	-0.451460
N	2.355741	-0.921601	-0.027118
N	0.718573	1.422337	-0.871642
C	2.796029	0.459060	0.048747
C	4.327802	0.560300	0.042762
C	2.142080	1.276960	-1.069818
C	4.976021	0.016477	-1.227199
C	4.916094	-0.107812	1.279310
C	1.440739	-1.468863	0.778824
C	0.129258	2.575956	-0.510108
C	-1.326252	2.492163	-0.192360
C	-2.148372	3.570583	-0.511947
C	-1.877521	1.404031	0.477684
C	-4.056745	2.456130	0.474907
C	0.068369	-3.399549	0.903840
C	-3.495070	3.543853	-0.193932
C	-3.223623	1.392563	0.810432
C	-5.517270	2.430722	0.808608
C	-1.037178	-3.251287	-0.120383
H	2.446404	0.861606	1.001111
H	4.551057	1.630901	0.099495
H	2.589795	2.268401	-1.109365
H	2.318886	0.805513	-2.039211
H	4.608762	0.507065	-2.129846
H	6.054969	0.174782	-1.195132
H	4.820186	-1.058992	-1.342081
H	5.994540	0.050976	1.328546
H	4.482522	0.294398	2.197071
H	4.744990	-1.186062	1.275345
H	2.681963	-1.474781	-0.806784
H	0.146224	0.599149	-0.978806
H	-1.736677	4.433766	-1.019467
H	-1.254932	0.574681	0.787554
H	-0.262477	-3.007722	1.867023
H	0.304765	-4.456876	1.028129
H	-4.120273	4.387866	-0.460826
H	-3.627322	0.544466	1.350562
H	-5.888292	3.423683	1.062742
H	-6.105359	2.076518	-0.041044
H	-5.726742	1.766506	1.646655

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	1.335205
F2	C24	1.340331
F3	C24	1.336950
O4	C14	1.356393
O4	C20	1.408602
O5	C14	1.212505
O6	C15	1.225574
N7	H35	1.010103
N7	C14	1.336513
N7	C9	1.451149
N8	C11	1.444569
N8	H36	1.008318
N8	C15	1.344930
C9	C10	1.535127
C9	H25	1.091457
C9	C11	1.532252
C10	H26	1.095102
C10	C12	1.526018
C10	C13	1.523651
C11	H28	1.092358
C11	H27	1.088562
C12	H31	1.092756
C12	H30	1.090971
C12	H29	1.091021
C13	H33	1.091807
C13	H34	1.091749
C13	H32	1.091184
C15	C16	1.492144
C16	C17	1.393200
C16	C18	1.391721
C17	H37	1.082661
C17	C21	1.383995
C18	H38	1.082339
C18	C22	1.386666
C19	C23	1.498378
C19	C21	1.394979
C19	C22	1.392065
C20	H40	1.090537
C20	H39	1.091196
C20	C24	1.514348
C21	H41	1.083729
C22	H42	1.083504
C23	H45	1.089672
C23	H43	1.090052
C23	H44	1.092345

Solvation input


CPCM Dielectric	-0.04015236Eh
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	-1257.31816830	Eh
Nuclear Repulsion	2202.78819525	Eh
Electronic Energy	-3460.10636356	Eh
One Electron Energy	-6100.74018968	Eh
Two Electron Energy	2640.63382612	Eh
Potential Energy	-2509.50459435	Eh
Kinetic Energy	1252.18642605	Eh
Virial Ratio	2.00409823
Dispersion correction	-0.022020291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75543	-19.20892	0.54650
y	21.06747	-23.35892	-2.29145
z	3.02518	-3.71339	-0.68821
μ [Debye]			6.23805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3181683	Eh
Final Single Point Energy	-1257.34018859
CPCM Dielectric	-0.04015236	Eh
Nuclear Repulsion	2202.78819525	Eh
Dispersion correction	-0.022020291	Eh

Report data

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