tolprocarb_CONF40_octanol

Title:	tolprocarb_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399795
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_CONF40_octanol
F	-2.867298	-2.844188	0.406438
F	-2.050067	-1.384694	-0.952754
F	-1.419504	-3.432846	-1.081340
O	0.454919	-1.720877	0.055361
O	1.277423	-0.765837	1.919658
O	0.589231	1.460418	-2.011948
N	2.317908	-0.538089	-0.096235
N	1.308500	2.055755	0.043166
C	3.239401	0.514052	0.280450
C	4.651298	0.212285	-0.238004
C	2.714471	1.875843	-0.220621
C	5.164691	-1.115108	0.307605
C	5.622959	1.335035	0.116273
C	1.352931	-0.974015	0.726636
C	0.347061	1.735745	-0.841780
C	-1.056987	1.731451	-0.336024
C	-1.380521	1.509535	1.001108
C	-2.092951	1.862159	-1.257812
C	-3.743650	1.543042	0.481352
C	-0.660776	-2.185504	0.785447
C	-2.704349	1.415414	1.399522
C	-3.413329	1.781265	-0.851535
C	-5.170626	1.386463	0.908439
C	-1.750073	-2.461893	-0.223377
H	3.275071	0.537186	1.372150
H	4.597412	0.140983	-1.331728
H	3.259125	2.681613	0.269422
H	2.889585	1.973598	-1.292500
H	5.231822	-1.092179	1.398176
H	4.524505	-1.953087	0.031778
H	6.163215	-1.327312	-0.077958
H	5.641709	1.517072	1.193831
H	6.636856	1.069286	-0.186550
H	5.382061	2.276715	-0.377501
H	2.214070	-0.727936	-1.083756
H	1.048066	2.312504	0.981789
H	-0.610920	1.370502	1.749777
H	-1.868368	2.028692	-2.303352
H	-1.027128	-1.445760	1.500118
H	-0.426986	-3.103900	1.330942
H	-2.929546	1.227794	2.442700
H	-4.202181	1.892628	-1.586089
H	-5.457250	0.332201	0.913014
H	-5.334741	1.767597	1.916299
H	-5.852688	1.903038	0.233958

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	1.338286
F2	C24	1.335045
F3	C24	1.337208
O4	C14	1.347159
O4	C20	1.411977
O5	C14	1.213401
O6	C15	1.226273
N7	H35	1.010951
N7	C9	1.448462
N7	C14	1.341018
N8	H36	1.007352
N8	C11	1.441772
N8	C15	1.345326
C9	H25	1.092528
C9	C10	1.534051
C9	C11	1.543081
C10	H26	1.097370
C10	C12	1.524216
C10	C13	1.526501
C11	H28	1.090480
C11	H27	1.089062
C12	H30	1.090013
C12	H29	1.092876
C12	H31	1.091210
C13	H32	1.092987
C13	H34	1.090232
C13	H33	1.091014
C15	C16	1.492367
C16	C17	1.393500
C16	C18	1.392839
C17	C21	1.385681
C17	H37	1.082645
C18	H38	1.082278
C18	C22	1.383836
C19	C21	1.392649
C19	C22	1.393718
C19	C23	1.497725
C20	C24	1.510194
C20	H39	1.091874
C20	H40	1.093469
C21	H41	1.083575
C22	H42	1.083632
C23	H43	1.092540
C23	H45	1.089487
C23	H44	1.089944

Solvation input


CPCM Dielectric	-0.03704850Eh
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	-1257.31827567	Eh
Nuclear Repulsion	2293.65821884	Eh
Electronic Energy	-3550.97649451	Eh
One Electron Energy	-6283.30620925	Eh
Two Electron Energy	2732.32971474	Eh
Potential Energy	-2509.51104330	Eh
Kinetic Energy	1252.19276763	Eh
Virial Ratio	2.00409323
Dispersion correction	-0.024945401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.43533	-26.75040	0.68493
y	19.89745	-19.21169	0.68576
z	8.19406	-6.77225	1.42181
μ [Debye]			4.37376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31827567	Eh
Final Single Point Energy	-1257.34322107
CPCM Dielectric	-0.0370485	Eh
Nuclear Repulsion	2293.65821884	Eh
Dispersion correction	-0.024945401	Eh

Report data

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