tolprocarb_CONF140_octanol

Title:	tolprocarb_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399849
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_CONF140_octanol
F	-1.626947	-1.525823	-0.797323
F	-1.178324	-3.489819	-1.550469
F	-2.633190	-3.253167	0.025645
O	0.824977	-2.462450	0.072907
O	0.840577	-0.697553	1.488181
O	0.991537	2.717631	1.091765
N	2.316341	-0.872042	-0.240119
N	1.001744	1.548926	-0.839568
C	3.036719	0.371599	-0.047715
C	4.531110	0.140562	-0.309032
C	2.438733	1.466398	-0.946726
C	5.104424	-0.873174	0.675783
C	5.324139	1.441822	-0.243768
C	1.290349	-1.270512	0.519912
C	0.386148	2.113300	0.215417
C	-1.094210	1.943312	0.267244
C	-1.885410	1.859672	-0.876214
C	-1.705947	1.856024	1.514256
C	-3.869824	1.554543	0.473790
C	-0.379871	-2.957955	0.610282
C	-3.254224	1.674961	-0.770440
C	-3.072892	1.655060	1.612553
C	-5.341698	1.295157	0.578678
C	-1.460247	-2.805015	-0.435398
H	2.912466	0.669328	0.995850
H	4.632101	-0.265205	-1.324130
H	2.871934	2.434427	-0.699760
H	2.680518	1.261122	-1.991389
H	4.592974	-1.834995	0.629339
H	6.159928	-1.056407	0.468161
H	5.030099	-0.506264	1.702434
H	5.056657	2.139868	-1.037131
H	5.178514	1.949565	0.712784
H	6.391132	1.238584	-0.346739
H	2.547824	-1.425603	-1.052965
H	0.463441	0.942641	-1.437314
H	-1.446352	1.960693	-1.861551
H	-1.110667	1.930398	2.415273
H	-0.678178	-2.442060	1.524252
H	-0.244815	-4.015923	0.841743
H	-3.852949	1.623638	-1.672120
H	-3.527515	1.572342	2.592711
H	-5.737957	1.603017	1.545853
H	-5.899054	1.818269	-0.198572
H	-5.555439	0.229754	0.464692

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	1.339817
F2	C24	1.338589
F3	C24	1.337608
O4	C14	1.355397
O4	C20	1.409239
O5	C14	1.211661
O6	C15	1.224621
N7	C9	1.450037
N7	H35	1.010313
N7	C14	1.337567
N8	H36	1.007299
N8	C11	1.443340
N8	C15	1.345537
C9	H25	1.092295
C9	C11	1.537658
C9	C10	1.534558
C10	H26	1.097848
C10	C12	1.525192
C10	C13	1.525265
C11	H28	1.091750
C11	H27	1.088915
C12	H30	1.091224
C12	H29	1.090338
C12	H31	1.092776
C13	H34	1.091047
C13	H33	1.092704
C13	H32	1.090064
C15	C16	1.490987
C16	C18	1.391718
C16	C17	1.393014
C17	C21	1.385265
C17	H37	1.083451
C18	H38	1.082461
C18	C22	1.385131
C19	C23	1.498231
C19	C22	1.393551
C19	C21	1.393403
C20	H39	1.091089
C20	H40	1.091380
C20	C24	1.511307
C21	H41	1.083574
C22	H42	1.083621
C23	H43	1.089599
C23	H45	1.092594
C23	H44	1.090142

Solvation input


CPCM Dielectric	-0.04439949Eh
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	-1257.31873056	Eh
Nuclear Repulsion	2267.58970019	Eh
Electronic Energy	-3524.90843074	Eh
One Electron Energy	-6231.58051277	Eh
Two Electron Energy	2706.67208203	Eh
Potential Energy	-2509.50886465	Eh
Kinetic Energy	1252.19013409	Eh
Virial Ratio	2.00409570
Dispersion correction	-0.023256256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.95950	-23.44018	0.51932
y	18.40205	-20.15739	-1.75534
z	3.35566	-5.42089	-2.06523
μ [Debye]			7.01465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31873056	Eh
Final Single Point Energy	-1257.34198681
CPCM Dielectric	-0.04439949	Eh
Nuclear Repulsion	2267.58970019	Eh
Dispersion correction	-0.023256256	Eh

Report data

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