tolprocarb_CONF263_octanol

Title:	tolprocarb_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399815
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_CONF263_octanol
F	2.563817	-6.395247	0.993029
F	3.780303	-5.048331	-0.170420
F	2.645809	-4.293478	1.488747
O	1.431455	-3.580218	-0.858259
O	-0.131190	-3.050676	0.687285
O	-0.294004	3.115004	-2.018493
N	0.862017	-1.462884	-0.606830
N	-1.359699	1.493427	-0.857156
C	0.157561	-0.304660	-0.094396
C	1.076707	0.613004	0.724892
C	-0.544130	0.380805	-1.274128
C	2.243607	1.180351	-0.076740
C	1.581543	-0.106078	1.971584
C	0.651364	-2.710605	-0.172934
C	-1.162643	2.771101	-1.224709
C	-2.086260	3.778271	-0.621791
C	-2.721997	3.592668	0.605853
C	-2.290836	4.974619	-1.302263
C	-3.770365	5.767534	0.439835
C	1.431776	-4.925833	-0.440558
C	-3.548098	4.574205	1.125895
C	-3.127721	5.948551	-0.781750
C	-4.667710	6.820939	1.013859
C	2.613512	-5.164436	0.473766
H	-0.618874	-0.675986	0.577676
H	0.455836	1.451342	1.057085
H	0.178791	0.727647	-2.010845
H	-1.175457	-0.359170	-1.771996
H	1.920065	1.742603	-0.952974
H	2.827062	1.864480	0.541702
H	2.927204	0.397321	-0.413689
H	2.246627	-0.935777	1.721519
H	2.145303	0.578559	2.607777
H	0.760648	-0.506051	2.570387
H	1.567341	-1.314765	-1.314724
H	-2.155219	1.272691	-0.278926
H	-2.561337	2.693701	1.188783
H	-1.802092	5.147465	-2.252300
H	1.534671	-5.549520	-1.329312
H	0.510125	-5.207444	0.070397
H	-4.023026	4.411564	2.086419
H	-3.280400	6.866726	-1.336316
H	-4.297882	7.172227	1.978823
H	-4.747027	7.684398	0.354639
H	-5.674958	6.435694	1.181441

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	1.336787
F2	C24	1.337855
F3	C24	1.337833
O4	C14	1.354415
O4	C20	1.408955
O5	C14	1.211617
O6	C15	1.225927
N7	C9	1.449251
N7	C14	1.337703
N7	H35	1.010215
N8	C15	1.344015
N8	C11	1.441161
N8	H36	1.007932
C9	C10	1.535633
C9	H25	1.091978
C9	C11	1.534275
C10	C13	1.525182
C10	H26	1.094826
C10	C12	1.525173
C11	H28	1.092707
C11	H27	1.088883
C12	H30	1.091294
C12	H31	1.092692
C12	H29	1.090226
C13	H32	1.092369
C13	H33	1.091464
C13	H34	1.091976
C15	C16	1.493643
C16	C17	1.394891
C16	C18	1.391453
C17	H37	1.083402
C17	C21	1.384305
C18	C22	1.385588
C18	H38	1.082274
C19	C21	1.394315
C19	C23	1.498130
C19	C22	1.392131
C20	H39	1.090622
C20	C24	1.513083
C20	H40	1.090789
C21	H41	1.083797
C22	H42	1.083466
C23	H43	1.091481
C23	H45	1.091351
C23	H44	1.089231

Solvation input


CPCM Dielectric	-0.04043232Eh
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	-1257.31857411	Eh
Nuclear Repulsion	2079.82829241	Eh
Electronic Energy	-3337.14686652	Eh
One Electron Energy	-5854.88069107	Eh
Two Electron Energy	2517.73382456	Eh
Potential Energy	-2509.50687612	Eh
Kinetic Energy	1252.18830202	Eh
Virial Ratio	2.00409705
Dispersion correction	-0.020787477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.58500	18.98706	-1.59794
y	46.03907	-45.75693	0.28214
z	1.97206	-1.88387	0.08818
μ [Debye]			4.13054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31857411	Eh
Final Single Point Energy	-1257.33936158
CPCM Dielectric	-0.04043232	Eh
Nuclear Repulsion	2079.82829241	Eh
Dispersion correction	-0.020787477	Eh

Report data

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