tolprocarb_CONF10_octanol

Title:	tolprocarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399869
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_CONF10_octanol
F	-2.204860	-3.897997	0.173823
F	-0.942866	-3.662559	-1.558745
F	-0.059086	-3.786324	0.395025
O	-0.037705	-1.192632	-0.607827
O	0.760623	-0.949930	1.492659
O	0.603564	2.134695	-1.756808
N	1.993602	-0.373455	-0.334533
N	1.238249	2.196115	0.407956
C	2.984831	0.435198	0.344949
C	4.393250	0.101147	-0.161774
C	2.637170	1.928743	0.175240
C	4.719264	-1.370852	0.062952
C	5.445487	0.980624	0.506756
C	0.904596	-0.839374	0.294070
C	0.310819	2.181809	-0.566938
C	-1.119790	2.228553	-0.138502
C	-2.068493	2.675552	-1.058552
C	-1.561264	1.777119	1.102807
C	-3.860976	2.242458	0.507493
C	-1.219555	-1.794826	-0.134633
C	-3.412424	2.690402	-0.735671
C	-2.912847	1.784942	1.416662
C	-5.321684	2.250033	0.839452
C	-1.102849	-3.294676	-0.282377
H	2.933869	0.184948	1.407220
H	4.417148	0.301718	-1.240419
H	3.216322	2.524091	0.879513
H	2.902087	2.264644	-0.827846
H	5.718314	-1.603420	-0.309073
H	4.698633	-1.620500	1.126642
H	4.018851	-2.032385	-0.446751
H	6.446050	0.678797	0.194066
H	5.338585	2.035284	0.251808
H	5.401854	0.891904	1.594967
H	1.945229	-0.281842	-1.340160
H	0.943938	2.290070	1.366828
H	-1.753945	3.018273	-2.035477
H	-0.870188	1.383583	1.837617
H	-2.042045	-1.433509	-0.752996
H	-1.435283	-1.542802	0.904550
H	-4.128921	3.049288	-1.465267
H	-3.231679	1.418777	2.384963
H	-5.733918	3.259263	0.785018
H	-5.889570	1.637048	0.137342
H	-5.509104	1.867648	1.842073

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	1.336616
F2	C24	1.337927
F3	C24	1.337921
O4	C20	1.408304
O4	C14	1.351348
O5	C14	1.212257
O6	C15	1.226259
N7	C9	1.448499
N7	H35	1.010949
N7	C14	1.340954
N8	C15	1.345641
N8	H36	1.007414
N8	C11	1.443130
C9	C11	1.542837
C9	C10	1.533624
C9	H25	1.092539
C10	C12	1.524325
C10	H26	1.097395
C10	C13	1.525652
C11	H28	1.090501
C11	H27	1.088970
C12	H30	1.092788
C12	H31	1.089955
C12	H29	1.091142
C13	H34	1.092693
C13	H33	1.090291
C13	H32	1.090872
C15	C16	1.494117
C16	C18	1.392674
C16	C17	1.395112
C17	H37	1.082026
C17	C21	1.382253
C18	C22	1.387567
C18	H38	1.082775
C19	C23	1.497973
C19	C22	1.390992
C19	C21	1.395460
C20	C24	1.511621
C20	H39	1.090602
C20	H40	1.090851
C21	H41	1.083733
C22	H42	1.083207
C23	H43	1.091533
C23	H45	1.089309
C23	H44	1.091423

Solvation input


CPCM Dielectric	-0.03643291Eh
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	-1257.31901839	Eh
Nuclear Repulsion	2246.63743856	Eh
Electronic Energy	-3503.95645694	Eh
One Electron Energy	-6189.01386080	Eh
Two Electron Energy	2685.05740385	Eh
Potential Energy	-2509.51744186	Eh
Kinetic Energy	1252.19842347	Eh
Virial Ratio	2.00408928
Dispersion correction	-0.023739439	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.88535	-18.96768	-0.08232
y	27.87202	-26.45827	1.41374
z	6.77565	-5.76821	1.00744
μ [Debye]			4.41745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31901839	Eh
Final Single Point Energy	-1257.34275783
CPCM Dielectric	-0.03643291	Eh
Nuclear Repulsion	2246.63743856	Eh
Dispersion correction	-0.023739439	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License