nuarimol_CONF15_octanol

Title:	nuarimol_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212695
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF15_octanol
Cl	-0.496854	0.429778	-2.236474
F	5.183429	-0.728396	-0.273546
O	-0.318071	0.019400	2.311021
N	-1.783206	-3.427603	0.534048
N	-3.329849	-1.880461	-0.345059
C	-0.284939	0.000500	0.899826
C	1.182831	-0.246980	0.548180
C	-0.668575	1.374854	0.328927
C	-1.228950	-1.110026	0.468265
C	2.146988	0.509483	1.215025
C	1.607020	-1.163152	-0.405983
C	-0.752090	1.656725	-1.036741
C	-0.885897	2.440026	1.201082
C	-0.947601	-2.433609	0.792484
C	-2.479578	-0.893850	-0.089222
C	3.495884	0.353988	0.945847
C	2.955880	-1.333338	-0.689899
C	-1.049308	2.926868	-1.508025
C	-1.179944	3.715701	0.744796
C	3.878081	-0.571063	-0.006579
C	-1.263779	3.962706	-0.614724
C	-2.933839	-3.101849	-0.034877
H	1.856206	1.241270	1.956897
H	0.897925	-1.767537	-0.953331
H	-0.813149	2.280181	2.267224
H	-1.234840	0.077204	2.607800
H	-0.018109	-2.703778	1.282195
H	-2.828403	0.105211	-0.325241
H	4.235814	0.944566	1.469892
H	3.274639	-2.051369	-1.433903
H	-1.109416	3.104165	-2.573367
H	-1.339932	4.513305	1.457872
H	-1.492605	4.952476	-0.986473
H	-3.618119	-3.912236	-0.256677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.734907
F2	C20	1.341625
O3	C6	1.411710
O3	H26	0.965342
N4	C22	1.324291
N4	C14	1.324028
N5	C15	1.327334
N5	C22	1.320918
C6	C8	1.536864
C6	C7	1.529461
C6	C9	1.520089
C7	C10	1.395176
C7	C11	1.389149
C8	C12	1.396952
C8	C13	1.393727
C9	C14	1.391455
C9	C15	1.386216
C10	C16	1.384253
C10	H23	1.081869
C11	C17	1.388883
C11	H24	1.080596
C12	C18	1.386979
C13	C19	1.386365
C13	H25	1.080510
C14	H27	1.084787
C15	H28	1.084208
C16	C20	1.381633
C16	H29	1.082082
C17	C20	1.377840
C17	H30	1.081997
C18	C21	1.384538
C18	H31	1.081666
C19	C21	1.384317
C19	H32	1.081779
C21	H33	1.081759
C22	H34	1.083587

Solvation input


CPCM Dielectric	-0.02486948Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1399.88764244	Eh
Nuclear Repulsion	1910.33141638	Eh
Electronic Energy	-3310.21905883	Eh
One Electron Energy	-5711.78730012	Eh
Two Electron Energy	2401.56824130	Eh
Potential Energy	-2795.25765439	Eh
Kinetic Energy	1395.37001195	Eh
Virial Ratio	2.00323759
Dispersion correction	-0.019486730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.82666	6.25237	-0.57429
y	6.22386	-4.48297	1.74089
z	7.73017	-7.17763	0.55255
μ [Debye]			4.86661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88764244	Eh
Final Single Point Energy	-1399.90712917
CPCM Dielectric	-0.02486948	Eh
Nuclear Repulsion	1910.33141638	Eh
Dispersion correction	-0.019486730	Eh

Report data

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