tolprocarb_CONF88_octanol

Title:	tolprocarb_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399760
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_CONF88_octanol
F	-1.858979	-1.903113	-1.775326
F	-1.252744	-3.808941	-0.995947
F	-3.023863	-2.849673	-0.225198
O	0.258985	-1.577846	-0.147044
O	0.907230	-0.775128	1.848346
O	0.793871	1.896591	-1.671905
N	2.221147	-0.558153	-0.006056
N	1.424434	2.075843	0.489790
C	3.190363	0.354683	0.570796
C	4.619292	-0.021837	0.148480
C	2.824894	1.818109	0.254719
C	5.650480	0.764255	0.952548
C	4.885298	0.124198	-1.347510
C	1.122596	-0.943221	0.665589
C	0.499040	1.956522	-0.483994
C	-0.925867	1.862491	-0.046058
C	-1.379628	2.247438	1.212562
C	-1.841850	1.315144	-0.944011
C	-3.625785	1.520671	0.676189
C	-0.982924	-1.932631	0.426858
C	-2.711197	2.081577	1.563035
C	-3.165505	1.138984	-0.583909
C	-5.063246	1.330678	1.052184
C	-1.776323	-2.626274	-0.654710
H	3.132772	0.223721	1.653033
H	4.734458	-1.079145	0.408874
H	3.416392	2.482328	0.885215
H	3.053791	2.069373	-0.779242
H	5.651251	1.826053	0.696807
H	5.474301	0.679687	2.027207
H	6.655077	0.386447	0.755889
H	5.869015	-0.280513	-1.591636
H	4.163401	-0.413047	-1.966737
H	4.882118	1.168656	-1.666049
H	2.203069	-0.651844	-1.012030
H	1.121141	1.983698	1.446422
H	-0.715475	2.703050	1.936834
H	-1.515324	1.014383	-1.930217
H	-1.537096	-1.052223	0.763037
H	-0.868207	-2.614853	1.272828
H	-3.041503	2.397361	2.545194
H	-3.855318	0.699898	-1.295329
H	-5.722166	1.894770	0.389643
H	-5.356729	0.282408	0.973791
H	-5.259839	1.656646	2.072761

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	1.336254
F2	C24	1.337639
F3	C24	1.338187
O4	C20	1.413356
O4	C14	1.344970
O5	C14	1.213899
O6	C15	1.225418
N7	H35	1.010489
N7	C14	1.343949
N7	C9	1.451002
N8	C15	1.348646
N8	C11	1.443251
N8	H36	1.007781
C9	C10	1.536866
C9	H25	1.091652
C9	C11	1.541132
C10	H26	1.094974
C10	C13	1.526457
C10	C12	1.525718
C11	H28	1.088395
C11	H27	1.090221
C12	H31	1.091159
C12	H29	1.092163
C12	H30	1.092283
C13	H33	1.092341
C13	H32	1.091370
C13	H34	1.091957
C15	C16	1.493650
C16	C17	1.392195
C16	C18	1.394609
C17	C21	1.386873
C17	H37	1.083167
C18	C22	1.383029
C18	H38	1.081517
C19	C22	1.394772
C19	C23	1.497920
C19	C21	1.391971
C20	H40	1.092818
C20	H39	1.093271
C20	C24	1.510103
C21	H41	1.083263
C22	H42	1.083862
C23	H43	1.091483
C23	H45	1.089257
C23	H44	1.091397

Solvation input


CPCM Dielectric	-0.03548370Eh
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	-1257.31682460	Eh
Nuclear Repulsion	2288.07206744	Eh
Electronic Energy	-3545.38889204	Eh
One Electron Energy	-6271.65261636	Eh
Two Electron Energy	2726.26372432	Eh
Potential Energy	-2509.49027123	Eh
Kinetic Energy	1252.17344663	Eh
Virial Ratio	2.00410756
Dispersion correction	-0.025256244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.61448	-26.02957	0.58492
y	22.41882	-21.99567	0.42315
z	9.91841	-8.32731	1.59111
μ [Debye]			4.44110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3168246	Eh
Final Single Point Energy	-1257.34208084
CPCM Dielectric	-0.0354837	Eh
Nuclear Repulsion	2288.07206744	Eh
Dispersion correction	-0.025256244	Eh

Report data

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