tolprocarb_CONF80_water

Title:	tolprocarb_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399672
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_CONF80_water
F	-0.310233	-3.752825	0.786911
F	-2.403917	-3.787976	0.264641
F	-0.894595	-3.872500	-1.276136
O	0.023047	-1.327133	-0.582623
O	0.582301	-0.882553	1.562081
O	0.649467	1.914426	-1.890538
N	2.030566	-0.501581	-0.158611
N	1.236535	2.184342	0.275659
C	2.927381	0.401049	0.542405
C	4.394673	-0.007516	0.352430
C	2.633754	1.849533	0.121653
C	5.314250	0.832865	1.231936
C	4.860763	0.024699	-1.099380
C	0.865193	-0.891871	0.381274
C	0.332960	2.079939	-0.713196
C	-1.102904	2.201665	-0.326318
C	-1.586898	1.832891	0.927627
C	-2.010913	2.645250	-1.286394
C	-3.849760	2.377649	0.262458
C	-1.246551	-1.805485	-0.194034
C	-2.941056	1.916789	1.211425
C	-3.359446	2.741542	-0.991034
C	-5.306996	2.499372	0.584720
C	-1.209153	-3.313446	-0.102084
H	2.703475	0.308433	1.606333
H	4.460506	-1.042026	0.703225
H	3.219363	2.533615	0.734401
H	2.923069	2.020333	-0.913945
H	6.323300	0.419160	1.229369
H	5.388393	1.863964	0.882388
H	4.970912	0.854753	2.267929
H	5.877112	-0.364492	-1.173113
H	4.239552	-0.587428	-1.755436
H	4.874924	1.038681	-1.502576
H	2.076719	-0.484222	-1.168791
H	0.909192	2.319273	1.219611
H	-0.927019	1.446587	1.693735
H	-1.663792	2.925352	-2.272255
H	-1.953479	-1.514643	-0.971392
H	-1.586761	-1.384273	0.752393
H	-3.296284	1.610004	2.187531
H	-4.044865	3.098373	-1.750267
H	-5.539390	3.501250	0.952080
H	-5.927452	2.327251	-0.294225
H	-5.607081	1.793712	1.358360

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	1.338441
F2	C24	1.336835
F3	C24	1.337866
O4	C20	1.411276
O4	C14	1.351947
O5	C14	1.214257
O6	C15	1.230327
N7	H35	1.011383
N7	C14	1.342347
N7	C9	1.452736
N8	C15	1.343571
N8	C11	1.445004
N8	H36	1.008169
C9	C10	1.534914
C9	H25	1.091171
C9	C11	1.536670
C10	H26	1.094350
C10	C13	1.525133
C10	C12	1.524924
C11	H27	1.089204
C11	H28	1.088733
C12	H29	1.090569
C12	H30	1.091259
C12	H31	1.091623
C13	H33	1.091335
C13	H32	1.090812
C13	H34	1.091296
C15	C16	1.492045
C16	C17	1.393780
C16	C18	1.393913
C17	C21	1.386118
C17	H37	1.082401
C18	H38	1.082068
C18	C22	1.383854
C19	C21	1.392362
C19	C23	1.497400
C19	C22	1.394298
C20	C24	1.511225
C20	H39	1.090239
C20	H40	1.090361
C21	H41	1.083091
C22	H42	1.083311
C23	H44	1.089558
C23	H43	1.092117
C23	H45	1.089278

Solvation input


CPCM Dielectric	-0.04540885Eh
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	-1257.31139530	Eh
Nuclear Repulsion	2241.44909064	Eh
Electronic Energy	-3498.76048594	Eh
One Electron Energy	-6178.65364356	Eh
Two Electron Energy	2679.89315763	Eh
Potential Energy	-2509.49973021	Eh
Kinetic Energy	1252.18833491	Eh
Virial Ratio	2.00409129
Dispersion correction	-0.023765791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75258	-19.72248	0.03010
y	31.38696	-29.80593	1.58103
z	3.87090	-2.82006	1.05084
μ [Debye]			4.82596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3113953	Eh
Final Single Point Energy	-1257.33516109
CPCM Dielectric	-0.04540885	Eh
Nuclear Repulsion	2241.44909064	Eh
Dispersion correction	-0.023765791	Eh

Report data

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