tolprocarb_CONF151_octanol

Title:	tolprocarb_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399842
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_CONF151_octanol
F	-2.178152	-4.137511	0.646572
F	-1.483978	-2.277969	-0.199891
F	-0.740313	-4.139735	-0.960557
O	1.132593	-2.848997	0.634976
O	0.719376	-0.926370	1.753997
O	0.880138	3.502733	-0.480673
N	2.303610	-1.060175	0.119512
N	0.751607	1.288306	-0.915957
C	2.768662	0.316134	0.125575
C	4.304678	0.368695	0.175916
C	2.170411	1.067537	-1.067713
C	4.791118	1.771053	0.524126
C	4.976212	-0.133270	-1.098980
C	1.333636	-1.537234	0.905766
C	0.221107	2.472679	-0.567016
C	-1.247884	2.482833	-0.305567
C	-1.903815	1.422328	0.311912
C	-1.977227	3.624792	-0.630299
C	-4.000193	2.630094	0.248322
C	0.007140	-3.488107	1.189167
C	-3.260321	1.501581	0.589009
C	-3.334496	3.688570	-0.369440
C	-5.471523	2.703818	0.520569
C	-1.103482	-3.509620	0.161493
H	2.395363	0.777980	1.041331
H	4.598656	-0.293216	0.997099
H	2.655116	2.033283	-1.192312
H	2.340672	0.504027	-1.987179
H	5.870670	1.771799	0.680916
H	4.581740	2.491298	-0.268594
H	4.326406	2.140809	1.440056
H	6.058131	-0.173824	-0.963286
H	4.658003	-1.139482	-1.380033
H	4.783803	0.525479	-1.947981
H	2.680338	-1.679253	-0.584128
H	0.138955	0.494954	-1.028291
H	-1.359936	0.538413	0.620263
H	-1.485608	4.467544	-1.098843
H	-0.344804	-3.010915	2.104999
H	0.294281	-4.513311	1.426780
H	-3.746411	0.672722	1.089175
H	-3.885500	4.581071	-0.641933
H	-5.776158	3.710163	0.808495
H	-6.046063	2.437242	-0.369568
H	-5.768531	2.020154	1.315397

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	1.335838
F2	C24	1.338783
F3	C24	1.337136
O4	C14	1.354425
O4	C20	1.407918
O5	C14	1.212422
O6	C15	1.225883
N7	C9	1.452769
N7	H35	1.010094
N7	C14	1.336649
N8	C11	1.443875
N8	H36	1.008647
N8	C15	1.343849
C9	C10	1.537739
C9	H25	1.091450
C9	C11	1.531812
C10	H26	1.094939
C10	C13	1.525872
C10	C12	1.524625
C11	H28	1.091765
C11	H27	1.087717
C12	H30	1.091328
C12	H29	1.090879
C12	H31	1.091606
C13	H33	1.092113
C13	H32	1.091149
C13	H34	1.091684
C15	C16	1.492110
C16	C18	1.393364
C16	C17	1.391473
C17	C21	1.386785
C17	H37	1.082677
C18	C22	1.383580
C18	H38	1.082337
C19	C22	1.394688
C19	C23	1.498121
C19	C21	1.391769
C20	H40	1.090850
C20	H39	1.091020
C20	C24	1.513294
C21	H41	1.083262
C22	H42	1.083705
C23	H45	1.089661
C23	H43	1.090153
C23	H44	1.092476

Solvation input


CPCM Dielectric	-0.04043779Eh
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	-1257.31777667	Eh
Nuclear Repulsion	2186.82392610	Eh
Electronic Energy	-3444.14170277	Eh
One Electron Energy	-6068.98165908	Eh
Two Electron Energy	2624.83995631	Eh
Potential Energy	-2509.51266943	Eh
Kinetic Energy	1252.19489276	Eh
Virial Ratio	2.00409112
Dispersion correction	-0.021638568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09343	-19.51867	0.57476
y	26.92251	-29.19988	-2.27738
z	-0.33549	-0.23713	-0.57262
μ [Debye]			6.14500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31777667	Eh
Final Single Point Energy	-1257.33941524
CPCM Dielectric	-0.04043779	Eh
Nuclear Repulsion	2186.8239261	Eh
Dispersion correction	-0.021638568	Eh

Report data

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