triflumizole_E_CONF213_octanol

Title:	triflumizole_E_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211593
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_CONF213_octanol
Cl	-5.238876	1.325532	0.533177
F	-0.515236	-1.604312	-1.813632
F	-1.046789	-2.973634	-0.242562
F	-2.500410	-2.418826	-1.721023
O	2.120288	1.886462	-0.366958
N	2.534727	-0.784782	0.550087
N	0.290185	-0.694692	0.876517
N	4.022532	-2.072899	1.545324
C	1.288497	-0.228202	0.262609
C	1.269856	0.858092	-0.781206
C	2.270977	2.895524	-1.347567
C	-0.994483	-0.186047	0.732428
C	3.318040	3.889179	-0.895298
C	-1.927046	-0.794082	-0.116344
C	-1.402794	0.891170	1.515052
C	-3.231404	-0.323504	-0.178786
C	3.735120	-0.578982	-0.103213
C	4.704650	3.286065	-0.725741
C	2.781953	-1.703398	1.536704
C	-1.502723	-1.949503	-0.969492
C	-2.701889	1.361273	1.456520
C	-3.609950	0.748984	0.608822
C	4.628188	-1.381506	0.523199
H	0.242442	1.212065	-0.920291
H	1.586397	0.427621	-1.742738
H	1.312497	3.403682	-1.517298
H	2.569754	2.448257	-2.306664
H	3.349607	4.681093	-1.647868
H	2.995206	4.365522	0.034685
H	-0.694187	1.356769	2.187061
H	-3.955148	-0.783248	-0.836986
H	3.855533	0.093094	-0.933365
H	5.436100	4.056654	-0.478886
H	4.733951	2.543662	0.072173
H	5.041373	2.801100	-1.644789
H	2.007592	-2.044030	2.204232
H	-2.999153	2.199496	2.072077
H	5.675956	-1.500945	0.296977

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	1.729604
F2	C20	1.344195
F3	C20	1.336094
F4	C20	1.334332
O5	C11	1.415100
O5	C10	1.397276
N6	C9	1.394817
N6	C17	1.382063
N6	C19	1.370543
N7	C12	1.389192
N7	C9	1.261397
N8	C23	1.374621
N8	C19	1.294466
C9	C10	1.506629
C10	H25	1.100021
C10	H24	1.095546
C11	C13	1.512692
C11	H27	1.099628
C11	H26	1.098051
C12	C14	1.399927
C12	C15	1.392700
C13	C18	1.521573
C13	H29	1.093615
C13	H28	1.092925
C14	C20	1.497635
C14	C16	1.388053
C15	C21	1.382776
C15	H30	1.081898
C16	C22	1.383421
C16	H31	1.080924
C17	C23	1.354255
C17	H32	1.074866
C18	H35	1.092347
C18	H33	1.090763
C18	H34	1.090269
C19	H36	1.077617
C21	C22	1.384942
C21	H37	1.081616
C23	H38	1.078545

Solvation input


CPCM Dielectric	-0.02299945Eh
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	-1579.97905469	Eh
Nuclear Repulsion	2129.48939236	Eh
Electronic Energy	-3709.46844704	Eh
One Electron Energy	-6400.73995852	Eh
Two Electron Energy	2691.27151148	Eh
Potential Energy	-3154.90358290	Eh
Kinetic Energy	1574.92452822	Eh
Virial Ratio	2.00320938
Dispersion correction	-0.018518542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.04007	-40.25918	-0.21910
y	28.36913	-25.86914	2.49999
z	-1.92993	0.64106	-1.28887
μ [Debye]			7.17091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97905469	Eh
Final Single Point Energy	-1579.99757323
CPCM Dielectric	-0.02299945	Eh
Nuclear Repulsion	2129.48939236	Eh
Dispersion correction	-0.018518542	Eh

Report data

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