tolprocarb_CONF247_octanol

Title:	tolprocarb_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399817
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_CONF247_octanol
F	-1.189948	-3.477290	-1.389312
F	-2.480627	-3.610230	0.333260
F	-1.638183	-1.710666	-0.254061
O	0.950012	-2.683523	0.224313
O	0.726864	-0.921083	1.624211
O	0.944829	2.967742	0.794158
N	2.354843	-0.998014	0.029310
N	0.887670	1.386996	-0.802400
C	2.886332	0.341246	0.207070
C	4.420445	0.318827	0.276502
C	2.324861	1.260325	-0.883806
C	4.963749	1.660259	0.757727
C	5.091125	-0.098679	-1.028787
C	1.296397	-1.464068	0.703289
C	0.295722	2.216156	0.074405
C	-1.195955	2.196837	0.134540
C	-1.811472	2.823413	1.214316
C	-2.004057	1.599533	-0.833030
C	-4.001936	2.232925	0.377225
C	-0.198308	-3.303048	0.752097
C	-3.191519	2.836802	1.333913
C	-3.382357	1.618061	-0.709950
C	-5.494699	2.241116	0.500433
C	-1.381537	-3.020075	-0.146406
H	2.529071	0.698072	1.173981
H	4.670532	-0.427392	1.037856
H	2.776071	2.249932	-0.822850
H	2.562656	0.862334	-1.871160
H	4.824004	2.453000	0.020523
H	4.481301	1.979030	1.683690
H	6.034767	1.589870	0.953491
H	6.169658	-0.184287	-0.886919
H	4.746279	-1.068978	-1.392666
H	4.929527	0.631417	-1.824290
H	2.673284	-1.530055	-0.767699
H	0.337368	0.693874	-1.281880
H	-1.208732	3.301430	1.974988
H	-1.579296	1.130184	-1.711249
H	-0.424439	-2.979680	1.769277
H	-0.012674	-4.377711	0.768869
H	-3.644631	3.326001	2.187742
H	-3.987861	1.149470	-1.476706
H	-5.959150	2.748610	-0.346963
H	-5.894985	1.226001	0.520983
H	-5.820599	2.745599	1.409143

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	1.338121
F2	C24	1.336548
F3	C24	1.338659
O4	C14	1.355165
O4	C20	1.407482
O5	C14	1.211321
O6	C15	1.226485
N7	C9	1.451791
N7	H35	1.009800
N7	C14	1.338567
N8	H36	1.006554
N8	C11	1.445057
N8	C15	1.344134
C9	C10	1.535847
C9	C11	1.532960
C9	H25	1.090815
C10	H26	1.095010
C10	C13	1.525746
C10	C12	1.525187
C11	H28	1.090785
C11	H27	1.089325
C12	H30	1.091686
C12	H31	1.091035
C12	H29	1.091530
C13	H34	1.091778
C13	H33	1.092157
C13	H32	1.091187
C15	C16	1.493014
C16	C17	1.391896
C16	C18	1.394988
C17	C21	1.385284
C17	H37	1.081858
C18	C22	1.383909
C18	H38	1.082580
C19	C22	1.394233
C19	C23	1.497861
C19	C21	1.391652
C20	C24	1.512419
C20	H39	1.091035
C20	H40	1.090707
C21	H41	1.083351
C22	H42	1.083572
C23	H43	1.091487
C23	H45	1.089251
C23	H44	1.091380

Solvation input


CPCM Dielectric	-0.04398379Eh
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	-1257.31867586	Eh
Nuclear Repulsion	2229.64192357	Eh
Electronic Energy	-3486.96059942	Eh
One Electron Energy	-6155.52297729	Eh
Two Electron Energy	2668.56237787	Eh
Potential Energy	-2509.51772106	Eh
Kinetic Energy	1252.19904520	Eh
Virial Ratio	2.00408851
Dispersion correction	-0.022117947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.62862	-22.09633	0.53229
y	23.05862	-24.96216	-1.90353
z	0.31377	-2.05698	-1.74322
μ [Debye]			6.69878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31867586	Eh
Final Single Point Energy	-1257.3407938
CPCM Dielectric	-0.04398379	Eh
Nuclear Repulsion	2229.64192357	Eh
Dispersion correction	-0.022117947	Eh

Report data

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