tolprocarb_CONF265_octanol

Title:	tolprocarb_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399814
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_CONF265_octanol
F	3.772037	-4.606521	0.090236
F	2.299816	-4.333129	1.629760
F	2.725673	-6.316857	0.890628
O	1.446694	-3.567442	-0.967515
O	-0.233378	-3.101159	0.472002
O	0.070541	3.255099	-1.471091
N	0.792522	-1.475598	-0.751278
N	-1.331282	1.555224	-0.963839
C	0.091979	-0.326266	-0.215407
C	0.980233	0.486206	0.740089
C	-0.484273	0.470639	-1.393306
C	2.285303	0.952099	0.103604
C	1.266737	-0.302477	2.013462
C	0.592204	-2.730882	-0.333267
C	-0.999523	2.856513	-1.025586
C	-2.016301	3.819972	-0.507868
C	-3.382062	3.548637	-0.479041
C	-1.575332	5.064378	-0.060993
C	-3.840692	5.726680	0.470939
C	1.513126	-4.905788	-0.534015
C	-4.277988	4.491317	0.001273
C	-2.473284	5.996561	0.427846
C	-4.804152	6.731254	1.023991
C	2.583577	-5.037882	0.527486
H	-0.755557	-0.706760	0.359105
H	0.404008	1.371722	1.026872
H	0.306308	0.866583	-2.029515
H	-1.076025	-0.211224	-2.007840
H	2.131065	1.532051	-0.806449
H	2.834478	1.590080	0.797891
H	2.940019	0.112464	-0.140617
H	0.348195	-0.622028	2.508983
H	1.868133	-1.192459	1.815207
H	1.825344	0.308559	2.724699
H	1.547117	-1.306065	-1.401130
H	-2.180454	1.292970	-0.488526
H	-3.775347	2.612378	-0.855834
H	-0.520544	5.305281	-0.086920
H	1.793147	-5.509937	-1.397644
H	0.561565	-5.277472	-0.150447
H	-5.336676	4.261423	0.002696
H	-2.105038	6.953136	0.779637
H	-4.538262	7.746918	0.730275
H	-5.823195	6.538266	0.690502
H	-4.807909	6.704787	2.116101

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	1.337796
F2	C24	1.338733
F3	C24	1.337102
O4	C14	1.353609
O4	C20	1.408370
O5	C14	1.211259
O6	C15	1.225717
N7	C9	1.448752
N7	C14	1.338132
N7	H35	1.010180
N8	C15	1.344332
N8	C11	1.441593
N8	H36	1.007865
C9	C10	1.536906
C9	H25	1.092317
C9	C11	1.534461
C10	C12	1.524919
C10	C13	1.524987
C10	H26	1.094723
C11	H28	1.092135
C11	H27	1.089290
C12	H30	1.091168
C12	H29	1.090106
C12	H31	1.092375
C13	H33	1.092268
C13	H34	1.091451
C13	H32	1.091500
C15	C16	1.493360
C16	C17	1.392752
C16	C18	1.393807
C17	H37	1.083156
C17	C21	1.386373
C18	C22	1.383563
C18	H38	1.082259
C19	C22	1.394452
C19	C21	1.392098
C19	C23	1.497762
C20	H39	1.090533
C20	C24	1.513307
C20	H40	1.091211
C21	H41	1.083362
C22	H42	1.083696
C23	H44	1.089453
C23	H43	1.090202
C23	H45	1.092437

Solvation input


CPCM Dielectric	-0.04077320Eh
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	-1257.31849298	Eh
Nuclear Repulsion	2088.90622531	Eh
Electronic Energy	-3346.22471830	Eh
One Electron Energy	-5873.24940245	Eh
Two Electron Energy	2527.02468416	Eh
Potential Energy	-2509.50936545	Eh
Kinetic Energy	1252.19087246	Eh
Virial Ratio	2.00409492
Dispersion correction	-0.020995097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.16635	19.44117	-1.72518
y	43.88269	-43.73473	0.14796
z	1.10571	-1.55242	-0.44671
μ [Debye]			4.54528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31849298	Eh
Final Single Point Energy	-1257.33948808
CPCM Dielectric	-0.0407732	Eh
Nuclear Repulsion	2088.90622531	Eh
Dispersion correction	-0.020995097	Eh

Report data

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