tolprocarb_CONF144_octanol

Title:	tolprocarb_CONF144_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399847
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_CONF144_octanol
F	-0.452699	-5.592813	-0.122272
F	-0.191903	-4.325985	-1.848184
F	1.340474	-4.409405	-0.343910
O	-0.125603	-2.054004	-0.200046
O	1.147925	-1.883606	1.664284
O	-0.140664	1.741628	-1.690644
N	1.330962	-0.403627	-0.051191
N	0.742201	2.400189	0.283001
C	2.291322	0.484956	0.577372
C	3.736930	-0.018579	0.410770
C	2.076361	1.900645	0.039069
C	4.706624	0.760413	1.292161
C	4.202734	-0.033707	-1.040317
C	0.830897	-1.475947	0.566995
C	-0.265874	2.285289	-0.596710
C	-1.577624	2.850642	-0.172192
C	-1.687894	3.973690	0.644191
C	-2.740235	2.247202	-0.644441
C	-4.103161	3.859684	0.535752
C	-0.662951	-3.284703	0.223503
C	-2.935140	4.472055	0.985568
C	-3.982836	2.738373	-0.282930
C	-5.449388	4.378376	0.938849
C	0.014868	-4.407784	-0.528980
H	2.068974	0.502372	1.648766
H	3.731616	-1.052271	0.771394
H	2.781212	2.576413	0.522006
H	2.277294	1.948762	-1.031352
H	4.374603	0.785565	2.332313
H	5.693751	0.295608	1.277698
H	4.834614	1.792067	0.958323
H	4.346084	0.973810	-1.436548
H	5.160180	-0.549923	-1.127013
H	3.498515	-0.552439	-1.693429
H	0.998796	-0.181026	-0.978924
H	0.542653	2.746935	1.208179
H	-0.803945	4.489986	0.998721
H	-2.675997	1.379983	-1.289024
H	-1.727153	-3.283120	-0.016389
H	-0.555201	-3.445722	1.297249
H	-2.999813	5.357462	1.606884
H	-4.875450	2.245282	-0.649258
H	-5.450574	5.464325	1.032755
H	-6.219174	4.099729	0.219637
H	-5.748478	3.971430	1.907513

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	1.337282
F2	C24	1.337813
F3	C24	1.338464
O4	C20	1.408104
O4	C14	1.355505
O5	C14	1.212739
O6	C15	1.227981
N7	C9	1.451538
N7	C14	1.334949
N7	H35	1.010235
N8	C11	1.445348
N8	H36	1.007971
N8	C15	1.342873
C9	C11	1.529756
C9	H25	1.094361
C9	C10	1.539833
C10	H26	1.094805
C10	C13	1.524092
C10	C12	1.524462
C11	H28	1.090179
C11	H27	1.089360
C12	H31	1.091851
C12	H29	1.092148
C12	H30	1.091179
C13	H34	1.091587
C13	H33	1.091191
C13	H32	1.092080
C15	C16	1.490143
C16	C17	1.392795
C16	C18	1.392416
C17	C21	1.385831
C17	H37	1.083337
C18	C22	1.384195
C18	H38	1.082443
C19	C22	1.393577
C19	C21	1.393415
C19	C23	1.497951
C20	C24	1.512276
C20	H40	1.091086
C20	H39	1.090906
C21	H41	1.083587
C22	H42	1.083557
C23	H44	1.089716
C23	H43	1.090002
C23	H45	1.092415

Solvation input


CPCM Dielectric	-0.03746096Eh
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	-1257.31951842	Eh
Nuclear Repulsion	2143.77908461	Eh
Electronic Energy	-3401.09860303	Eh
One Electron Energy	-5983.36155371	Eh
Two Electron Energy	2582.26295068	Eh
Potential Energy	-2509.50892995	Eh
Kinetic Energy	1252.18941153	Eh
Virial Ratio	2.00409691
Dispersion correction	-0.020529844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.10500	-8.69534	-0.59034
y	41.01981	-38.62479	2.39501
z	9.29849	-7.87043	1.42806
μ [Debye]			7.24476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1257.31951842	Eh
Final Single Point Energy	-1257.34004827
CPCM Dielectric	-0.03746096	Eh
Nuclear Repulsion	2143.77908461	Eh
Dispersion correction	-0.020529844	Eh

Report data

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