tolprocarb_CONF96_water

Title:	tolprocarb_CONF96_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399663
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_CONF96_water
F	-1.966515	-1.343332	0.164174
F	-1.795175	-2.022441	-1.865971
F	-2.600368	-3.335918	-0.356522
O	0.705944	-2.045148	-0.683122
O	0.904279	-1.249730	1.426470
O	0.536689	1.529666	-1.781708
N	2.344306	-0.639895	-0.234715
N	1.278330	2.000013	0.300306
C	3.105665	0.360245	0.490025
C	4.615565	0.106604	0.352170
C	2.681111	1.764831	0.050145
C	5.412930	0.988802	1.307034
C	5.135357	0.255811	-1.074806
C	1.289945	-1.286060	0.274823
C	0.308170	1.746840	-0.592179
C	-1.092281	1.769563	-0.080385
C	-2.124921	1.969641	-0.993920
C	-1.420837	1.538280	1.254079
C	-3.779996	1.735206	0.753903
C	-0.292973	-2.967216	-0.302605
C	-3.445198	1.962113	-0.579958
C	-2.744547	1.525277	1.661350
C	-5.211380	1.683345	1.190390
C	-1.667857	-2.405211	-0.590224
H	2.854459	0.249014	1.546422
H	4.770727	-0.931559	0.661232
H	3.252553	2.511255	0.600490
H	2.886514	1.922252	-1.007386
H	5.399158	2.038563	1.008925
H	5.030544	0.925460	2.327528
H	6.457443	0.675015	1.327624
H	5.065222	1.286218	-1.427577
H	6.187195	-0.029683	-1.121470
H	4.604496	-0.378119	-1.787413
H	2.491249	-0.703274	-1.232393
H	1.022893	2.146313	1.264212
H	-1.898867	2.144213	-2.037405
H	-0.658442	1.335165	1.995968
H	-0.227575	-3.254136	0.747753
H	-0.149274	-3.862188	-0.908535
H	-4.230375	2.133015	-1.306434
H	-2.975768	1.337208	2.702755
H	-5.596032	0.662891	1.132102
H	-5.329493	2.013851	2.221716
H	-5.845390	2.303541	0.557846

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	1.336376
F2	C24	1.338003
F3	C24	1.338062
O4	C14	1.354596
O4	C20	1.411679
O5	C14	1.215051
O6	C15	1.230595
N7	C9	1.450929
N7	C14	1.337473
N7	H35	1.010431
N8	C11	1.444190
N8	H36	1.007852
N8	C15	1.342325
C9	C11	1.531862
C9	H25	1.091536
C9	C10	1.537249
C10	H26	1.094247
C10	C13	1.526010
C10	C12	1.525067
C11	H28	1.088735
C11	H27	1.089300
C12	H29	1.091355
C12	H31	1.090822
C12	H30	1.091622
C13	H34	1.091554
C13	H33	1.090893
C13	H32	1.091378
C15	C16	1.491212
C16	C18	1.393641
C16	C17	1.393170
C17	H37	1.081867
C17	C21	1.383674
C18	C22	1.385008
C18	H38	1.083006
C19	C23	1.497355
C19	C21	1.393830
C19	C22	1.392726
C20	C24	1.512905
C20	H40	1.090310
C20	H39	1.090803
C21	H41	1.083272
C22	H42	1.083216
C23	H45	1.089368
C23	H44	1.089412
C23	H43	1.092099

Solvation input


CPCM Dielectric	-0.05070535Eh
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	-1257.31106244	Eh
Nuclear Repulsion	2291.02521520	Eh
Electronic Energy	-3548.33627764	Eh
One Electron Energy	-6279.35327958	Eh
Two Electron Energy	2731.01700194	Eh
Potential Energy	-2509.50157581	Eh
Kinetic Energy	1252.19051337	Eh
Virial Ratio	2.00408927
Dispersion correction	-0.024051990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.78789	-26.33043	1.45746
y	19.46349	-19.45965	0.00385
z	9.19911	-7.81252	1.38660
μ [Debye]			5.11329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31106244	Eh
Final Single Point Energy	-1257.33511443
CPCM Dielectric	-0.05070535	Eh
Nuclear Repulsion	2291.0252152	Eh
Dispersion correction	-0.024051990	Eh

Report data

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