tolprocarb_CONF26_octanol

Title:	tolprocarb_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399816
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_CONF26_octanol
F	-2.258151	-3.718760	0.540891
F	-0.735330	-3.925220	-0.973310
F	-0.172513	-3.502010	1.055885
O	0.053363	-1.252566	-0.571530
O	0.518225	-0.544708	1.524612
O	0.700529	2.093335	-1.933963
N	2.014419	-0.317997	-0.181449
N	1.240065	2.354234	0.246015
C	2.933307	0.581085	0.484370
C	4.393787	0.185948	0.230232
C	2.640556	2.042436	0.096852
C	4.750867	0.085335	-1.250215
C	4.733600	-1.112583	0.952646
C	0.845172	-0.683496	0.366027
C	0.357897	2.236849	-0.766109
C	-1.086134	2.247399	-0.386523
C	-1.979741	1.591128	-1.229087
C	-1.579201	2.848252	0.770821
C	-3.820513	2.090100	0.258346
C	-1.199825	-1.750987	-0.164191
C	-3.323767	1.507582	-0.904837
C	-2.926832	2.773991	1.081109
C	-5.265732	1.966438	0.631992
C	-1.086585	-3.233358	0.117409
H	2.750423	0.485411	1.556605
H	5.001083	0.985489	0.668546
H	3.225220	2.701897	0.739851
H	2.937120	2.247067	-0.930361
H	5.823606	-0.075265	-1.366870
H	4.252987	-0.757712	-1.735369
H	4.501652	0.988105	-1.810076
H	5.785984	-1.369431	0.819667
H	4.547402	-1.036462	2.025666
H	4.143079	-1.948360	0.571748
H	2.101564	-0.414457	-1.183444
H	0.884535	2.344181	1.189206
H	-1.622668	1.128200	-2.139832
H	-0.927725	3.401307	1.436894
H	-1.896339	-1.597866	-0.989075
H	-1.592516	-1.238307	0.715155
H	-3.997050	0.978044	-1.568494
H	-3.289096	3.256412	1.981198
H	-5.653472	2.894496	1.052676
H	-5.882101	1.699224	-0.225729
H	-5.405109	1.190382	1.388047

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	1.336981
F2	C24	1.338552
F3	C24	1.337325
O4	C20	1.408839
O4	C14	1.352707
O5	C14	1.211807
O6	C15	1.225510
N7	C14	1.341811
N7	H35	1.010392
N7	C9	1.447763
N8	C15	1.347737
N8	C11	1.442513
N8	H36	1.008024
C9	C10	1.534184
C9	H25	1.091919
C9	C11	1.539942
C10	H26	1.095533
C10	C12	1.526222
C10	C13	1.524315
C11	H28	1.088573
C11	H27	1.090948
C12	H30	1.092697
C12	H29	1.090949
C12	H31	1.091122
C13	H33	1.091712
C13	H32	1.091406
C13	H34	1.091935
C15	C16	1.493125
C16	C18	1.394125
C16	C17	1.392530
C17	C21	1.385108
C17	H37	1.082248
C18	C22	1.384884
C18	H38	1.083487
C19	C21	1.392508
C19	C23	1.497852
C19	C22	1.394027
C20	H40	1.091007
C20	C24	1.513124
C20	H39	1.090418
C21	H41	1.083587
C22	H42	1.083571
C23	H44	1.089495
C23	H43	1.090233
C23	H45	1.092386

Solvation input


CPCM Dielectric	-0.03755031Eh
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	-1257.31859419	Eh
Nuclear Repulsion	2264.67056830	Eh
Electronic Energy	-3521.98916248	Eh
One Electron Energy	-6225.08735597	Eh
Two Electron Energy	2703.09819348	Eh
Potential Energy	-2509.51473384	Eh
Kinetic Energy	1252.19613966	Eh
Virial Ratio	2.00409078
Dispersion correction	-0.024241253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.57951	-17.50946	0.07006
y	25.31478	-24.19170	1.12308
z	1.33418	-0.47730	0.85688
μ [Debye]			3.59507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31859419	Eh
Final Single Point Energy	-1257.34283544
CPCM Dielectric	-0.03755031	Eh
Nuclear Repulsion	2264.6705683	Eh
Dispersion correction	-0.024241253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License