triflumizole_E_CONF276_water

Title:	triflumizole_E_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211406
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_CONF276_water
Cl	-4.492130	2.023023	0.454719
F	-2.538405	-2.312011	-1.533676
F	-0.433355	-1.926501	-1.699718
F	-1.199572	-3.008940	-0.007636
O	1.860727	1.693815	-0.110285
N	2.754229	-1.439185	0.302652
N	0.606513	-0.923005	0.829458
N	4.864358	-2.084445	0.299328
C	1.629859	-0.632935	0.144227
C	1.718831	0.505221	-0.841605
C	1.596656	2.838472	-0.901223
C	-0.575090	-0.197814	0.691385
C	1.531587	4.068689	-0.023327
C	-1.628857	-0.695860	-0.083548
C	-0.761856	0.989056	1.394430
C	-2.833025	-0.008477	-0.160096
C	2.785203	-2.679178	0.907736
C	1.288252	5.314292	-0.862706
C	4.045059	-1.137959	-0.037885
C	-1.453583	-1.983888	-0.828332
C	-1.961353	1.673142	1.326680
C	-2.988120	1.171063	0.544865
C	4.085092	-3.056366	0.884539
H	0.791847	0.507357	-1.428774
H	2.532769	0.359657	-1.559469
H	0.643064	2.712719	-1.432019
H	2.375238	2.956914	-1.666997
H	0.727752	3.950532	0.708348
H	2.463070	4.175720	0.537932
H	0.035214	1.370739	2.015727
H	-3.648436	-0.381881	-0.762926
H	1.896387	-3.170082	1.262460
H	2.102193	5.483002	-1.569738
H	0.363989	5.233015	-1.437471
H	1.207323	6.202443	-0.236933
H	4.326938	-0.209649	-0.507031
H	-2.087929	2.592513	1.881559
H	4.508564	-3.978146	1.248988

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	1.730898
F2	C20	1.334921
F3	C20	1.342934
F4	C20	1.337458
O5	C11	1.416177
O5	C10	1.402754
N6	C9	1.392604
N6	C17	1.380097
N6	C19	1.368556
N7	C12	1.393252
N7	C9	1.265274
N8	C23	1.376357
N8	C19	1.296456
C9	C10	1.508370
C10	H24	1.097302
C10	H25	1.094994
C11	C13	1.512736
C11	H26	1.098588
C11	H27	1.098466
C12	C14	1.399641
C12	C15	1.392054
C13	C18	1.521610
C13	H28	1.093371
C13	H29	1.092762
C14	C20	1.498146
C14	C16	1.388660
C15	C21	1.382518
C15	H30	1.080284
C16	C22	1.382873
C16	H31	1.080615
C17	C23	1.353706
C17	H32	1.075551
C18	H34	1.091432
C18	H33	1.091264
C18	H35	1.089474
C19	H36	1.077642
C21	C22	1.384763
C21	H37	1.081275
C23	H38	1.077882

Solvation input


CPCM Dielectric	-0.02624708Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1579.96672128	Eh
Nuclear Repulsion	2151.49975071	Eh
Electronic Energy	-3731.46647199	Eh
One Electron Energy	-6444.62691174	Eh
Two Electron Energy	2713.16043976	Eh
Potential Energy	-3154.89128427	Eh
Kinetic Energy	1574.92456300	Eh
Virial Ratio	2.00320152
Dispersion correction	-0.019044120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.00038	-27.45638	-0.45599
y	30.05854	-28.11988	1.93866
z	-0.24262	-0.41939	-0.66201
μ [Debye]			5.33450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96672128	Eh
Final Single Point Energy	-1579.9857654
CPCM Dielectric	-0.02624708	Eh
Nuclear Repulsion	2151.49975071	Eh
Dispersion correction	-0.019044120	Eh

Report data

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