tolprocarb_CONF403_octanol

Title:	tolprocarb_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399794
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_CONF403_octanol
F	-0.469844	-4.561754	-0.678987
F	-0.151641	-3.718622	1.271030
F	-2.155292	-4.180119	0.612536
O	0.114285	-1.828322	-0.794308
O	0.359298	-0.590674	1.081389
O	0.858601	2.891023	1.206695
N	1.943008	-0.617193	-0.557767
N	0.967295	1.995820	-0.857956
C	2.765459	0.476812	-0.075609
C	4.251276	0.121269	-0.212806
C	2.392548	1.764742	-0.827660
C	4.591752	-1.112057	0.616571
C	5.144724	1.290168	0.193378
C	0.780064	-0.966774	0.009025
C	0.293347	2.480300	0.200269
C	-1.195888	2.488330	0.096322
C	-1.881242	2.502689	-1.115405
C	-1.933755	2.495602	1.278983
C	-4.009525	2.503390	0.037152
C	-1.134932	-2.314016	-0.362733
C	-3.267786	2.512352	-1.140671
C	-3.316263	2.496992	1.247183
C	-5.507026	2.485669	0.014859
C	-0.971367	-3.701047	0.214680
H	2.544654	0.613378	0.985071
H	4.446672	-0.104325	-1.269112
H	2.883878	2.623698	-0.372992
H	2.740328	1.704363	-1.861457
H	5.641858	-1.381887	0.492614
H	4.423038	-0.926743	1.680200
H	3.997143	-1.980802	0.333076
H	4.912449	1.635356	1.203495
H	6.192445	0.986464	0.184986
H	5.056844	2.143052	-0.479729
H	2.147954	-0.977153	-1.479668
H	0.450414	1.537728	-1.591240
H	-1.350194	2.533766	-2.059010
H	-1.424668	2.493667	2.233717
H	-1.786161	-2.368318	-1.236291
H	-1.606848	-1.663930	0.375410
H	-3.779157	2.534714	-2.095446
H	-3.867791	2.495419	2.179957
H	-5.899398	2.752151	-0.965823
H	-5.889120	1.492651	0.261939
H	-5.925679	3.178269	0.745863

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	1.338276
F2	C24	1.337212
F3	C24	1.337714
O4	C20	1.408083
O4	C14	1.353097
O5	C14	1.211800
O6	C15	1.225193
N7	C14	1.340111
N7	C9	1.451120
N7	H35	1.010681
N8	C15	1.344904
N8	C11	1.444182
N8	H36	1.007333
C9	H25	1.091992
C9	C10	1.533912
C9	C11	1.537338
C10	H26	1.097659
C10	C12	1.524757
C10	C13	1.526290
C11	H27	1.089006
C11	H28	1.092398
C12	H30	1.092754
C12	H29	1.091282
C12	H31	1.090251
C13	H33	1.090883
C13	H32	1.092448
C13	H34	1.090049
C15	C16	1.492880
C16	C18	1.393983
C16	C17	1.392192
C17	C21	1.386808
C17	H37	1.083221
C18	H38	1.081984
C18	C22	1.382874
C19	C22	1.394571
C19	C21	1.391950
C19	C23	1.497772
C20	H39	1.090941
C20	H40	1.090950
C20	C24	1.511296
C21	H41	1.083326
C22	H42	1.083630
C23	H44	1.092304
C23	H43	1.089360
C23	H45	1.090565

Solvation input


CPCM Dielectric	-0.04626399Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1257.31885683	Eh
Nuclear Repulsion	2205.92477372	Eh
Electronic Energy	-3463.24363055	Eh
One Electron Energy	-6107.84340345	Eh
Two Electron Energy	2644.59977290	Eh
Potential Energy	-2509.51352259	Eh
Kinetic Energy	1252.19466576	Eh
Virial Ratio	2.00409217
Dispersion correction	-0.021994200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.27841	-16.55975	-0.28133
y	29.87889	-30.01086	-0.13196
z	-4.95545	1.64425	-3.31120
μ [Debye]			8.45339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31885683	Eh
Final Single Point Energy	-1257.34085103
CPCM Dielectric	-0.04626399	Eh
Nuclear Repulsion	2205.92477372	Eh
Dispersion correction	-0.021994200	Eh

Report data

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