tolprocarb_CONF17_gas

Title:	tolprocarb_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399921
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_CONF17_gas
F	-2.028305	-3.837169	0.367544
F	-1.533129	-1.749335	0.622891
F	-1.688045	-2.582933	-1.353689
O	0.978604	-2.182735	-0.543433
O	1.701451	-1.689168	1.542385
O	0.542306	1.491243	-1.823714
N	2.333050	-0.461691	-0.272871
N	1.011190	1.992121	0.331114
C	3.050947	0.568623	0.442399
C	4.560700	0.533816	0.151822
C	2.440171	1.948857	0.158526
C	4.888438	0.653614	-1.333936
C	5.191760	-0.726443	0.733116
C	1.672960	-1.448773	0.362390
C	0.157743	1.739718	-0.695820
C	-1.292134	1.787932	-0.355441
C	-1.806372	2.599580	0.649009
C	-2.168811	1.003915	-1.100098
C	-4.045082	1.816924	0.189021
C	0.182933	-3.230929	-0.057045
C	-3.167191	2.614554	0.913184
C	-3.521737	1.012993	-0.822129
C	-5.515810	1.811262	0.481628
C	-1.278626	-2.834598	-0.106515
H	2.916171	0.356874	1.505703
H	4.995941	1.398563	0.667698
H	2.901000	2.678993	0.827588
H	2.659512	2.273305	-0.858093
H	5.968274	0.677936	-1.482991
H	4.508322	-0.203352	-1.892786
H	4.483514	1.557003	-1.791019
H	4.995197	-0.822630	1.801414
H	4.802432	-1.620806	0.244755
H	6.273262	-0.720242	0.591858
H	2.098809	-0.289008	-1.239457
H	0.649384	1.952043	1.268700
H	-1.156725	3.258261	1.212503
H	-1.780784	0.381005	-1.894055
H	0.446976	-3.506411	0.965499
H	0.334174	-4.097654	-0.703404
H	-3.550929	3.263449	1.690704
H	-4.186811	0.384245	-1.401904
H	-5.833814	0.842796	0.871226
H	-5.783579	2.566042	1.219542
H	-6.100954	2.004518	-0.418120

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	1.338618
F2	C24	1.332141
F3	C24	1.336564
O4	C14	1.356962
O4	C20	1.402988
O5	C14	1.204570
O6	C15	1.217281
N7	C14	1.346702
N7	H35	1.009444
N7	C9	1.445176
N8	H36	1.005772
N8	C11	1.440016
N8	C15	1.358923
C9	C10	1.537856
C9	C11	1.535799
C9	H25	1.092528
C10	C12	1.526185
C10	H26	1.096973
C10	C13	1.524596
C11	H28	1.089445
C11	H27	1.092294
C12	H31	1.090413
C12	H29	1.090346
C12	H30	1.091418
C13	H32	1.090481
C13	H34	1.090706
C13	H33	1.090852
C15	C16	1.490076
C16	C17	1.390012
C16	C18	1.392034
C17	C21	1.386305
C17	H37	1.083249
C18	C22	1.381216
C18	H38	1.081180
C19	C22	1.393779
C19	C23	1.499564
C19	C21	1.389719
C20	C24	1.515150
C20	H39	1.091424
C20	H40	1.091726
C21	H41	1.082985
C22	H42	1.083414
C23	H45	1.090545
C23	H44	1.088995
C23	H43	1.091256

Total SCF energy

	Value	Units
Total Energy	-1257.29256736	Eh
Nuclear Repulsion	2260.93545751	Eh
Electronic Energy	-3518.22802486	Eh
One Electron Energy	-6217.51133238	Eh
Two Electron Energy	2699.28330752	Eh
Potential Energy	-2509.55343544	Eh
Kinetic Energy	1252.26086808	Eh
Virial Ratio	2.00401809
Dispersion correction	-0.023030830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.83276	-22.53840	0.29437
y	21.12947	-20.61935	0.51012
z	2.55286	-1.96185	0.59100
μ [Debye]			2.12077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.29256736	Eh
Final Single Point Energy	-1257.31559819
Nuclear Repulsion	2260.93545751	Eh
Dispersion correction	-0.023030830	Eh

Report data

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