tolprocarb_CONF243_octanol

Title:	tolprocarb_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399818
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_CONF243_octanol
F	-1.602814	-1.399120	-0.472604
F	-1.267682	-3.246998	-1.511865
F	-2.649159	-3.184597	0.145143
O	0.851512	-2.561278	0.176806
O	0.768009	-0.795979	1.587749
O	0.970939	2.702027	1.072134
N	2.380119	-0.982693	-0.015427
N	1.027810	1.422666	-0.783510
C	3.016904	0.306974	0.181170
C	4.547433	0.167710	0.156770
C	2.468548	1.321385	-0.832677
C	5.224425	1.475991	0.553892
C	5.104809	-0.342653	-1.169055
C	1.290056	-1.371662	0.658546
C	0.382612	2.061300	0.208983
C	-1.103931	1.937841	0.215865
C	-1.859485	1.762310	-0.939155
C	-1.761657	1.998339	1.443583
C	-3.898991	1.668965	0.359304
C	-0.368558	-3.065556	0.669584
C	-3.238780	1.634156	-0.864916
C	-3.135370	1.856984	1.511952
C	-5.386803	1.516538	0.448817
C	-1.476346	-2.719570	-0.299497
H	2.746529	0.645318	1.182004
H	4.787208	-0.572770	0.927040
H	2.907122	2.303542	-0.657530
H	2.735943	1.028131	-1.848263
H	5.118513	2.246221	-0.212292
H	4.818283	1.875468	1.485288
H	6.293704	1.319553	0.704316
H	6.184509	-0.480408	-1.092306
H	4.688823	-1.309157	-1.460692
H	4.929200	0.357639	-1.987702
H	2.644142	-1.523656	-0.826147
H	0.502969	0.803314	-1.379456
H	-1.388385	1.741939	-1.914575
H	-1.193955	2.141438	2.353902
H	-0.614571	-2.681249	1.660545
H	-0.276788	-4.150349	0.735948
H	-3.808380	1.503840	-1.777185
H	-3.625272	1.890642	2.478205
H	-5.831242	1.318376	-0.525779
H	-5.660886	0.695871	1.113791
H	-5.853290	2.418518	0.849501

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	1.337740
F2	C24	1.338491
F3	C24	1.337701
O4	C14	1.356311
O4	C20	1.409148
O5	C14	1.211347
O6	C15	1.225434
N7	H35	1.009760
N7	C14	1.339318
N7	C9	1.451684
N8	H36	1.007078
N8	C11	1.445130
N8	C15	1.345056
C9	C10	1.537045
C9	C11	1.535451
C9	H25	1.090526
C10	H26	1.095043
C10	C13	1.526090
C10	C12	1.525655
C11	H28	1.090373
C11	H27	1.089796
C12	H30	1.091802
C12	H31	1.091081
C12	H29	1.091563
C13	H34	1.091527
C13	H33	1.091891
C13	H32	1.091155
C15	C16	1.491677
C16	C17	1.391310
C16	C18	1.394114
C17	C21	1.387224
C17	H37	1.083418
C18	H38	1.082332
C18	C22	1.382658
C19	C21	1.391332
C19	C22	1.395373
C19	C23	1.498276
C20	H39	1.090971
C20	H40	1.090689
C20	C24	1.511959
C21	H41	1.083356
C22	H42	1.083873
C23	H44	1.091241
C23	H43	1.089326
C23	H45	1.091662

Solvation input


CPCM Dielectric	-0.04440440Eh
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	-1257.31787559	Eh
Nuclear Repulsion	2271.23996765	Eh
Electronic Energy	-3528.55784324	Eh
One Electron Energy	-6238.97668902	Eh
Two Electron Energy	2710.41884578	Eh
Potential Energy	-2509.50501231	Eh
Kinetic Energy	1252.18713672	Eh
Virial Ratio	2.00409742
Dispersion correction	-0.023368305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92276	-23.30878	0.61398
y	19.02661	-20.88264	-1.85603
z	0.25241	-2.19817	-1.94576
μ [Debye]			7.01086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31787559	Eh
Final Single Point Energy	-1257.3412439
CPCM Dielectric	-0.0444044	Eh
Nuclear Repulsion	2271.23996765	Eh
Dispersion correction	-0.023368305	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License