tolprocarb_CONF235_octanol

Title:	tolprocarb_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399821
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_CONF235_octanol
F	-1.133738	-3.632348	-1.165184
F	-2.643627	-3.301922	0.338015
F	-1.628111	-1.625405	-0.572362
O	0.805352	-2.475279	0.454932
O	0.708618	-0.570200	1.671300
O	0.976701	2.886450	0.803478
N	2.329221	-0.926029	0.104655
N	1.038043	1.412332	-0.902740
C	2.992881	0.360597	0.186507
C	4.518874	0.182312	0.187097
C	2.477056	1.287763	-0.923978
C	5.225947	1.500550	0.483579
C	5.069702	-0.444564	-1.090823
C	1.236789	-1.241468	0.812020
C	0.391598	2.151053	0.017703
C	-1.093200	2.012485	0.040195
C	-1.751593	2.178231	1.254796
C	-1.846237	1.720457	-1.095845
C	-3.885020	1.725516	0.207547
C	-0.417714	-2.937660	0.978668
C	-3.126296	2.027880	1.335829
C	-3.221722	1.584587	-1.010214
C	-5.368354	1.536094	0.297659
C	-1.461194	-2.872018	-0.113228
H	2.722013	0.797467	1.148699
H	4.734894	-0.501093	1.014985
H	2.929888	2.274654	-0.833267
H	2.752349	0.897695	-1.904336
H	6.291203	1.332268	0.647422
H	5.136654	2.210960	-0.340112
H	4.828137	1.979217	1.380454
H	6.140667	-0.625375	-0.988163
H	4.613503	-1.409103	-1.323685
H	4.935658	0.204639	-1.957936
H	2.595120	-1.552261	-0.641606
H	0.515613	0.721676	-1.417254
H	-1.186551	2.413595	2.147610
H	-1.373760	1.620878	-2.065658
H	-0.752726	-2.359933	1.841269
H	-0.285937	-3.974885	1.290678
H	-3.616943	2.147731	2.294386
H	-3.789127	1.368547	-1.907894
H	-5.884263	2.007752	-0.539130
H	-5.627922	0.475263	0.275551
H	-5.771413	1.951432	1.220569

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	1.338634
F2	C24	1.336632
F3	C24	1.338921
O4	C14	1.354968
O4	C20	1.408540
O5	C14	1.211581
O6	C15	1.224988
N7	C9	1.450018
N7	C14	1.339132
N7	H35	1.009839
N8	H36	1.007305
N8	C11	1.444551
N8	C15	1.345665
C9	C11	1.535868
C9	H25	1.090889
C9	C10	1.536373
C10	H26	1.095037
C10	C13	1.526258
C10	C12	1.524994
C11	H28	1.090432
C11	H27	1.089605
C12	H31	1.091677
C12	H29	1.090841
C12	H30	1.091386
C13	H34	1.091475
C13	H32	1.090962
C13	H33	1.092098
C15	C16	1.491419
C16	C18	1.393891
C16	C17	1.391477
C17	H37	1.082490
C17	C21	1.385273
C18	H38	1.083369
C18	C22	1.384829
C19	C21	1.392877
C19	C22	1.393832
C19	C23	1.498092
C20	H39	1.090909
C20	H40	1.091124
C20	C24	1.511753
C21	H41	1.083481
C22	H42	1.083721
C23	H44	1.092349
C23	H45	1.089369
C23	H43	1.090339

Solvation input


CPCM Dielectric	-0.04384528Eh
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	-1257.31797871	Eh
Nuclear Repulsion	2259.90739523	Eh
Electronic Energy	-3517.22537394	Eh
One Electron Energy	-6216.11580602	Eh
Two Electron Energy	2698.89043208	Eh
Potential Energy	-2509.51136367	Eh
Kinetic Energy	1252.19338495	Eh
Virial Ratio	2.00409249
Dispersion correction	-0.023060113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.67723	-23.08011	0.59711
y	19.99959	-22.01169	-2.01210
z	-0.61786	-1.05195	-1.66981
μ [Debye]			6.81722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31797871	Eh
Final Single Point Energy	-1257.34103883
CPCM Dielectric	-0.04384528	Eh
Nuclear Repulsion	2259.90739523	Eh
Dispersion correction	-0.023060113	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License