tolprocarb_CONF34_octanol

Title:	tolprocarb_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399805
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_CONF34_octanol
F	-1.965485	-1.975020	-1.626157
F	-1.099721	-3.801734	-0.895111
F	-2.903752	-3.032242	-0.000897
O	0.269896	-1.506814	-0.146861
O	0.974816	-0.608376	1.789727
O	0.684393	1.950600	-1.824347
N	2.197626	-0.417099	-0.126599
N	1.357145	2.188657	0.318705
C	3.184337	0.519212	0.372127
C	4.567591	0.189158	-0.202239
C	2.758982	1.972211	0.062462
C	4.992459	-1.227290	0.166864
C	5.616320	1.191765	0.269879
C	1.145286	-0.811635	0.605046
C	0.414744	2.031133	-0.631462
C	-0.995343	1.913372	-0.155429
C	-1.428441	2.335433	1.098675
C	-1.912610	1.293209	-1.002777
C	-3.651778	1.482136	0.666830
C	-0.923012	-1.900943	0.500508
C	-2.739267	2.125195	1.498360
C	-3.215660	1.074587	-0.593496
C	-5.062901	1.233474	1.103180
C	-1.721599	-2.679260	-0.517063
H	3.227526	0.396792	1.457390
H	4.499658	0.258041	-1.295527
H	3.335891	2.660393	0.679520
H	2.970030	2.216615	-0.978584
H	5.057726	-1.347949	1.251204
H	4.299437	-1.980148	-0.209412
H	5.975713	-1.454200	-0.248350
H	5.665440	1.229647	1.361172
H	6.605035	0.904344	-0.091014
H	5.429103	2.203187	-0.091794
H	2.165629	-0.572607	-1.124716
H	1.077344	2.137442	1.285179
H	-0.763554	2.852351	1.779880
H	-1.599723	0.966151	-1.985273
H	-1.508996	-1.039093	0.831167
H	-0.731864	-2.542349	1.364170
H	-3.054160	2.466132	2.477151
H	-3.906900	0.575956	-1.263125
H	-5.331333	0.181852	0.990615
H	-5.215932	1.507857	2.146177
H	-5.769978	1.807775	0.501575

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	1.336235
F2	C24	1.337759
F3	C24	1.337352
O4	C20	1.413313
O4	C14	1.347199
O5	C14	1.214019
O6	C15	1.225631
N7	C9	1.448794
N7	C14	1.341038
N7	H35	1.010665
N8	C15	1.347498
N8	H36	1.007464
N8	C11	1.441408
C9	C11	1.545324
C9	H25	1.092999
C9	C10	1.533696
C10	H26	1.097560
C10	C12	1.524164
C10	C13	1.525762
C11	H28	1.089978
C11	H27	1.089577
C12	H29	1.092983
C12	H31	1.091182
C12	H30	1.090256
C13	H32	1.093055
C13	H34	1.090336
C13	H33	1.091060
C15	C16	1.492923
C16	C18	1.394267
C16	C17	1.392295
C17	C21	1.386439
C17	H37	1.083199
C18	C22	1.383201
C18	H38	1.081741
C19	C22	1.394531
C19	C23	1.497833
C19	C21	1.391993
C20	H39	1.093388
C20	H40	1.092635
C20	C24	1.509626
C21	H41	1.083249
C22	H42	1.083904
C23	H44	1.089288
C23	H45	1.091654
C23	H43	1.091162

Solvation input


CPCM Dielectric	-0.03568489Eh
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	-1257.31805531	Eh
Nuclear Repulsion	2285.52507718	Eh
Electronic Energy	-3542.84313249	Eh
One Electron Energy	-6266.56008507	Eh
Two Electron Energy	2723.71695258	Eh
Potential Energy	-2509.50458505	Eh
Kinetic Energy	1252.18652974	Eh
Virial Ratio	2.00409805
Dispersion correction	-0.025032060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.50920	-25.89509	0.61411
y	20.89547	-20.41092	0.48455
z	10.64038	-9.12866	1.51172
μ [Debye]			4.32644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31805531	Eh
Final Single Point Energy	-1257.34308737
CPCM Dielectric	-0.03568489	Eh
Nuclear Repulsion	2285.52507718	Eh
Dispersion correction	-0.025032060	Eh

Report data

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