tolprocarb_CONF51_water

Title:	tolprocarb_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399692
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_CONF51_water
F	-2.126827	-1.283702	-1.022067
F	-1.246972	-3.153423	-1.603067
F	-2.711528	-3.101340	-0.020743
O	0.477856	-1.601158	-0.138899
O	1.265754	-0.973714	1.874879
O	0.570880	1.736832	-1.814107
N	2.367644	-0.445677	-0.052253
N	1.277190	2.143992	0.294026
C	3.206836	0.608948	0.487819
C	4.689158	0.415104	0.143932
C	2.688332	1.982375	0.034165
C	4.954383	0.266507	-1.351146
C	5.280664	-0.759543	0.912999
C	1.368192	-0.986167	0.663322
C	0.324786	1.879480	-0.617245
C	-1.077352	1.781947	-0.119227
C	-2.118307	2.032295	-1.011410
C	-1.393859	1.371372	1.173832
C	-3.759761	1.466112	0.672820
C	-0.599284	-2.262503	0.495712
C	-3.436562	1.889925	-0.615456
C	-2.715842	1.211364	1.558195
C	-5.184931	1.255368	1.081492
C	-1.671300	-2.447842	-0.549767
H	3.115568	0.565883	1.574275
H	5.192450	1.325853	0.486267
H	3.237802	2.756819	0.569416
H	2.869314	2.140209	-1.027315
H	6.028103	0.232402	-1.539710
H	4.531240	-0.658763	-1.747962
H	4.553257	1.094987	-1.936334
H	4.823495	-1.704985	0.616230
H	6.352224	-0.843156	0.725900
H	5.142389	-0.644683	1.989428
H	2.278966	-0.480086	-1.059199
H	1.009228	2.240104	1.261289
H	-1.901647	2.348117	-2.023436
H	-0.620637	1.138427	1.894553
H	-1.016915	-1.680018	1.318978
H	-0.292964	-3.238822	0.879705
H	-4.229155	2.103474	-1.322391
H	-2.936627	0.876894	2.564530
H	-5.506620	0.238313	0.847147
H	-5.320455	1.397912	2.152889
H	-5.857339	1.933909	0.557889

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	1.336336
F2	C24	1.336914
F3	C24	1.337535
O4	C14	1.347023
O4	C20	1.414333
O5	C14	1.215944
O6	C15	1.230199
N7	H35	1.011429
N7	C14	1.342789
N7	C9	1.451949
N8	C11	1.443942
N8	H36	1.008285
N8	C15	1.344416
C9	C10	1.533986
C9	H25	1.091133
C9	C11	1.536538
C10	H26	1.095427
C10	C12	1.525675
C10	C13	1.523528
C11	H28	1.088304
C11	H27	1.090034
C12	H30	1.092079
C12	H29	1.090685
C12	H31	1.090746
C13	H32	1.091300
C13	H34	1.091335
C13	H33	1.090980
C15	C16	1.491149
C16	C18	1.393108
C16	C17	1.393647
C17	H37	1.082073
C17	C21	1.383779
C18	C22	1.385993
C18	H38	1.082393
C19	C23	1.497510
C19	C21	1.394177
C19	C22	1.392319
C20	C24	1.508839
C20	H39	1.091545
C20	H40	1.092923
C21	H41	1.083312
C22	H42	1.083202
C23	H45	1.089362
C23	H44	1.089301
C23	H43	1.092155

Solvation input


CPCM Dielectric	-0.04637282Eh
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	-1257.31164167	Eh
Nuclear Repulsion	2296.18211313	Eh
Electronic Energy	-3553.49375480	Eh
One Electron Energy	-6288.41280081	Eh
Two Electron Energy	2734.91904600	Eh
Potential Energy	-2509.49393962	Eh
Kinetic Energy	1252.18229796	Eh
Virial Ratio	2.00409632
Dispersion correction	-0.025069109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.78052	-25.09335	0.68718
y	17.68254	-17.08965	0.59289
z	9.09591	-7.38309	1.71282
μ [Debye]			4.92708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31164167	Eh
Final Single Point Energy	-1257.33671078
CPCM Dielectric	-0.04637282	Eh
Nuclear Repulsion	2296.18211313	Eh
Dispersion correction	-0.025069109	Eh

Report data

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