triflumizole_E_CONF172_octanol

Title:	triflumizole_E_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211619
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF172_octanol
Cl	-4.767317	1.871481	-0.211614
F	-0.616614	-2.191467	1.500523
F	-2.703563	-2.627902	1.241794
F	-1.316048	-3.071950	-0.333930
O	2.371821	1.748350	-0.015529
N	2.685247	-1.125006	-0.625098
N	0.442928	-0.823990	-0.789107
N	4.808802	-1.708336	-0.732290
C	1.528841	-0.424061	-0.284992
C	1.703051	0.726856	0.672693
C	2.792056	2.822013	0.808425
C	-0.760140	-0.158651	-0.599113
C	1.660940	3.715219	1.288962
C	-1.826048	-0.803310	0.040078
C	-0.962882	1.117994	-1.119030
C	-3.055028	-0.173323	0.165583
C	2.746209	-2.235301	-1.443119
C	2.204690	4.896426	2.079318
C	3.969812	-0.858595	-0.231769
C	-1.617856	-2.173665	0.609295
C	-2.190070	1.745909	-1.004095
C	-3.228991	1.095360	-0.360906
C	4.056612	-2.574298	-1.490282
H	2.265576	0.387094	1.553584
H	0.718758	1.035923	1.035721
H	3.488229	3.402493	0.198979
H	3.358396	2.438782	1.668971
H	1.091014	4.072123	0.426859
H	0.965485	3.152745	1.918223
H	-0.152128	1.620891	-1.629867
H	-3.879235	-0.659634	0.668009
H	1.869603	-2.667527	-1.891969
H	2.760187	4.567503	2.959753
H	2.877546	5.507325	1.474531
H	1.398117	5.542550	2.425995
H	4.228902	-0.035074	0.412751
H	-2.327219	2.736606	-1.415600
H	4.506000	-3.395685	-2.025762

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	C22	1.729479
F2	C20	1.340556
F3	C20	1.336094
F4	C20	1.337041
O5	C11	1.417127
O5	C10	1.401554
N6	C9	1.394371
N6	C17	1.380445
N6	C19	1.369595
N7	C12	1.387857
N7	C9	1.262253
N8	C23	1.374857
N8	C19	1.294792
C9	C10	1.507355
C10	H24	1.099018
C10	H25	1.093684
C11	C13	1.519262
C11	H27	1.099157
C11	H26	1.092263
C12	C14	1.400111
C12	C15	1.393284
C13	C18	1.521702
C13	H29	1.093620
C13	H28	1.093352
C14	C20	1.498407
C14	C16	1.386732
C15	C21	1.383285
C15	H30	1.082212
C16	C22	1.384561
C16	H31	1.080855
C17	C23	1.354363
C17	H32	1.075511
C18	H33	1.091757
C18	H34	1.091650
C18	H35	1.090056
C19	H36	1.077367
C21	C22	1.384291
C21	H37	1.081493
C23	H38	1.078594

Solvation input


CPCM Dielectric	-0.02300941Eh
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	-1579.97827815	Eh
Nuclear Repulsion	2124.71015816	Eh
Electronic Energy	-3704.68843631	Eh
One Electron Energy	-6391.10806895	Eh
Two Electron Energy	2686.41963264	Eh
Potential Energy	-3154.90478120	Eh
Kinetic Energy	1574.92650305	Eh
Virial Ratio	2.00320763
Dispersion correction	-0.018212247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.51829	-32.87613	-0.35785
y	30.74668	-28.66156	2.08512
z	5.18544	-4.38201	0.80344
μ [Debye]			5.75216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97827815	Eh
Final Single Point Energy	-1579.9964904
CPCM Dielectric	-0.02300941	Eh
Nuclear Repulsion	2124.71015816	Eh
Dispersion correction	-0.018212247	Eh

Report data

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