tolprocarb_CONF77_gas

Title:	tolprocarb_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399883
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_CONF77_gas
F	-2.442961	-3.795452	0.275615
F	-1.162967	-3.620450	-1.454673
F	-0.295509	-3.910117	0.491060
O	-0.030934	-1.287452	-0.406920
O	0.662496	-0.879178	1.705700
O	0.825643	2.092708	-1.655483
N	1.999401	-0.480562	-0.100260
N	1.266158	2.123604	0.557552
C	2.975017	0.325271	0.598064
C	4.403966	-0.060226	0.187006
C	2.668202	1.827808	0.417478
C	5.436572	0.730625	0.985289
C	4.669576	0.064716	-1.311145
C	0.866903	-0.880089	0.516390
C	0.426015	2.136592	-0.507343
C	-1.033865	2.220379	-0.198668
C	-1.596960	1.751667	0.984463
C	-1.876656	2.744611	-1.175339
C	-3.810030	2.368915	0.227335
C	-1.258177	-1.797934	0.045441
C	-2.966578	1.824740	1.189329
C	-3.239128	2.827494	-0.958243
C	-5.293455	2.432316	0.438998
C	-1.281308	-3.297121	-0.165099
H	2.866580	0.082368	1.656982
H	4.512274	-1.115920	0.454867
H	3.225782	2.407702	1.154140
H	2.982531	2.174288	-0.566543
H	5.461589	1.782772	0.695538
H	5.241623	0.683268	2.058297
H	6.436890	0.330634	0.818482
H	4.012265	-0.570502	-1.905915
H	4.559725	1.089270	-1.669864
H	5.689936	-0.245830	-1.538098
H	1.949614	-0.381892	-1.103338
H	0.883278	2.167349	1.485163
H	-0.988408	1.282780	1.748216
H	-1.452510	3.090293	-2.108264
H	-2.052455	-1.335637	-0.543327
H	-1.432414	-1.576399	1.099370
H	-3.383420	1.446505	2.114972
H	-3.874099	3.252883	-1.726287
H	-5.796293	1.607515	-0.069868
H	-5.554092	2.370480	1.494728
H	-5.714361	3.357384	0.045542

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	1.338656
F2	C24	1.334746
F3	C24	1.333457
O4	C20	1.404047
O4	C14	1.350762
O5	C14	1.206748
O6	C15	1.216492
N7	H35	1.009148
N7	C14	1.349974
N7	C9	1.445285
N8	C15	1.356470
N8	C11	1.439737
N8	H36	1.004476
C9	C10	1.536057
C9	H25	1.091819
C9	C11	1.544139
C10	H26	1.094518
C10	C13	1.526635
C10	C12	1.526098
C11	H28	1.089563
C11	H27	1.090799
C12	H31	1.090162
C12	H29	1.091602
C12	H30	1.091602
C13	H32	1.090555
C13	H34	1.090450
C13	H33	1.091081
C15	C16	1.494507
C16	C17	1.391606
C16	C18	1.392481
C17	C21	1.386782
C17	H37	1.083286
C18	H38	1.081547
C18	C22	1.382147
C19	C21	1.390313
C19	C23	1.499790
C19	C22	1.393492
C20	H40	1.090964
C20	C24	1.514075
C20	H39	1.091441
C21	H41	1.083344
C22	H42	1.083529
C23	H45	1.089826
C23	H44	1.089184
C23	H43	1.091828

Total SCF energy

	Value	Units
Total Energy	-1257.29063352	Eh
Nuclear Repulsion	2244.61545259	Eh
Electronic Energy	-3501.90608611	Eh
One Electron Energy	-6184.37260252	Eh
Two Electron Energy	2682.46651640	Eh
Potential Energy	-2509.55192501	Eh
Kinetic Energy	1252.26129149	Eh
Virial Ratio	2.00401621
Dispersion correction	-0.023928971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.05754	-20.05786	-0.00031
y	30.48170	-29.43035	1.05135
z	3.68604	-3.08276	0.60328
μ [Debye]			3.08100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29063352	Eh
Final Single Point Energy	-1257.31456249
Nuclear Repulsion	2244.61545259	Eh
Dispersion correction	-0.023928971	Eh

Report data

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