tolprocarb_CONF139_water

Title:	tolprocarb_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399740
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_CONF139_water
F	-1.371863	-3.295607	-1.310741
F	-2.674647	-3.084300	0.391380
F	-1.653819	-1.361540	-0.417103
O	0.822839	-2.463519	0.205399
O	0.842814	-0.618825	1.517237
O	0.977323	2.719778	0.930067
N	2.334085	-0.903930	-0.182322
N	1.021526	1.478745	-0.954987
C	3.048928	0.352759	-0.056386
C	4.547747	0.122452	-0.289016
C	2.462107	1.388166	-1.027223
C	5.119426	-0.839973	0.746244
C	5.323582	1.435883	-0.263882
C	1.298343	-1.251836	0.585077
C	0.386160	2.075697	0.065622
C	-1.092897	1.906097	0.107085
C	-1.873008	1.784280	-1.040524
C	-1.717089	1.865140	1.350895
C	-3.873693	1.550378	0.300300
C	-0.368233	-2.932386	0.798988
C	-3.244645	1.617350	-0.941201
C	-3.086264	1.679813	1.443036
C	-5.349899	1.318800	0.402401
C	-1.522658	-2.664957	-0.140778
H	2.916532	0.710485	0.966942
H	4.666604	-0.323679	-1.284366
H	2.891183	2.369593	-0.833840
H	2.721988	1.119994	-2.052112
H	6.184523	-0.999255	0.572751
H	5.006356	-0.437680	1.755680
H	4.637018	-1.816815	0.720570
H	5.151661	1.977921	0.669086
H	6.394307	1.241955	-0.337473
H	5.062441	2.097519	-1.089335
H	2.601213	-1.520019	-0.937571
H	0.495673	0.835303	-1.525664
H	-1.423747	1.837907	-2.024511
H	-1.132445	1.965406	2.256036
H	-0.569575	-2.473020	1.767198
H	-0.265878	-4.007989	0.944718
H	-3.835769	1.538912	-1.845564
H	-3.551418	1.636277	2.420399
H	-5.752803	1.701625	1.339197
H	-5.887953	1.790477	-0.419299
H	-5.576678	0.251122	0.364013

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	1.337637
F2	C24	1.336458
F3	C24	1.338826
O4	C14	1.355889
O4	C20	1.410970
O5	C14	1.215373
O6	C15	1.229463
N7	C9	1.451250
N7	H35	1.010606
N7	C14	1.335178
N8	H36	1.008073
N8	C11	1.445232
N8	C15	1.342268
C9	H25	1.092107
C9	C11	1.535888
C9	C10	1.534150
C10	H26	1.097215
C10	C12	1.524743
C10	C13	1.525665
C11	H28	1.090803
C11	H27	1.088440
C12	H29	1.090826
C12	H31	1.089769
C12	H30	1.092513
C13	H33	1.090631
C13	H32	1.092608
C13	H34	1.089646
C15	C16	1.489326
C16	C17	1.392989
C16	C18	1.392249
C17	C21	1.385323
C17	H37	1.083024
C18	H38	1.082193
C18	C22	1.384730
C19	C21	1.393381
C19	C23	1.497744
C19	C22	1.393787
C20	H39	1.090406
C20	H40	1.090246
C20	C24	1.512407
C21	H41	1.083260
C22	H42	1.083283
C23	H45	1.092172
C23	H43	1.089254
C23	H44	1.089574

Solvation input


CPCM Dielectric	-0.05690775Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31169632	Eh
Nuclear Repulsion	2282.39382621	Eh
Electronic Energy	-3539.70552253	Eh
One Electron Energy	-6261.56953839	Eh
Two Electron Energy	2721.86401587	Eh
Potential Energy	-2509.50606976	Eh
Kinetic Energy	1252.19437345	Eh
Virial Ratio	2.00408668
Dispersion correction	-0.023701903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.66374	-24.02986	0.63388
y	17.17032	-19.33095	-2.16062
z	1.28303	-3.54681	-2.26377
μ [Debye]			8.11576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31169632	Eh
Final Single Point Energy	-1257.33539822
CPCM Dielectric	-0.05690775	Eh
Nuclear Repulsion	2282.39382621	Eh
Dispersion correction	-0.023701903	Eh

Report data

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