tolprocarb_CONF62_octanol

Title:	tolprocarb_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399777
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_CONF62_octanol
F	-1.992981	-1.355010	-0.972542
F	-1.148062	-3.199527	-1.674212
F	-2.602493	-3.222082	-0.082763
O	0.605946	-1.762271	-0.130160
O	1.264738	-0.978367	1.875533
O	0.533289	1.686667	-1.796791
N	2.375570	-0.445199	-0.043919
N	1.239112	2.118319	0.305781
C	3.193317	0.622356	0.493792
C	4.678794	0.437732	0.152033
C	2.650677	1.986978	0.040465
C	4.947444	0.293142	-1.343148
C	5.263515	-0.742668	0.917986
C	1.409063	-1.039998	0.672467
C	0.286463	1.858420	-0.608422
C	-1.119664	1.801381	-0.108947
C	-2.151199	2.089249	-1.000158
C	-1.449808	1.392061	1.180829
C	-3.811635	1.583353	0.685206
C	-0.471474	-2.448497	0.470404
C	-3.473197	1.992671	-0.603736
C	-2.777020	1.280765	1.566429
C	-5.244267	1.489906	1.112505
C	-1.554470	-2.553084	-0.576389
H	3.099184	0.577322	1.580406
H	5.182064	1.347294	0.498416
H	3.185287	2.773652	0.574230
H	2.822775	2.146194	-1.022525
H	6.021769	0.276805	-1.531967
H	4.541240	-0.639081	-1.741345
H	4.533920	1.114862	-1.929484
H	4.784072	-1.680868	0.632539
H	6.331205	-0.845872	0.717932
H	5.141869	-0.621447	1.995938
H	2.317367	-0.522158	-1.049767
H	0.967003	2.286979	1.261288
H	-1.922237	2.393325	-2.013028
H	-0.682961	1.118555	1.894647
H	-0.871309	-1.919799	1.337729
H	-0.169366	-3.450906	0.786239
H	-4.257115	2.228832	-1.313416
H	-3.008813	0.942205	2.569173
H	-5.381561	0.751044	1.901671
H	-5.596597	2.448119	1.501630
H	-5.894674	1.221790	0.280181

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	1.335893
F2	C24	1.337263
F3	C24	1.337751
O4	C14	1.345691
O4	C20	1.411530
O5	C14	1.213258
O6	C15	1.225823
N7	H35	1.010465
N7	C14	1.342062
N7	C9	1.448281
N8	C11	1.442276
N8	H36	1.007712
N8	C15	1.345680
C9	H25	1.091613
C9	C10	1.535424
C9	C11	1.536931
C10	C12	1.525990
C10	H26	1.095703
C10	C13	1.523787
C11	H28	1.088538
C11	H27	1.090674
C12	H31	1.090878
C12	H29	1.090914
C12	H30	1.092063
C13	H32	1.091588
C13	H34	1.091546
C13	H33	1.091162
C15	C16	1.493292
C16	C18	1.392860
C16	C17	1.393266
C17	H37	1.082031
C17	C21	1.383530
C18	C22	1.386566
C18	H38	1.082772
C19	C22	1.392315
C19	C23	1.497916
C19	C21	1.394078
C20	H39	1.091624
C20	H40	1.093547
C20	C24	1.509833
C21	H41	1.083487
C22	H42	1.083442
C23	H44	1.092578
C23	H43	1.089748
C23	H45	1.089807

Solvation input


CPCM Dielectric	-0.03795870Eh
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	-1257.31927930	Eh
Nuclear Repulsion	2282.98993611	Eh
Electronic Energy	-3540.30921542	Eh
One Electron Energy	-6262.15107915	Eh
Two Electron Energy	2721.84186373	Eh
Potential Energy	-2509.51414465	Eh
Kinetic Energy	1252.19486535	Eh
Virial Ratio	2.00409235
Dispersion correction	-0.024372199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.92816	-24.19010	0.73806
y	18.82331	-18.17313	0.65018
z	9.29516	-7.71090	1.58426
μ [Debye]			4.73984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.3192793	Eh
Final Single Point Energy	-1257.3436515
CPCM Dielectric	-0.0379587	Eh
Nuclear Repulsion	2282.98993611	Eh
Dispersion correction	-0.024372199	Eh

Report data

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