triflumizole_E_CONF71_water

Title:	triflumizole_E_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211347
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_CONF71_water
Cl	-4.431617	2.072104	-0.334804
F	0.157891	-1.238264	1.728952
F	-1.906229	-1.777215	1.966632
F	-0.735849	-2.681797	0.412223
O	1.180847	1.507304	0.346370
N	2.856428	-1.372914	-1.065969
N	0.671357	-0.765043	-1.174683
N	3.883780	-3.069516	-2.033089
C	1.813248	-0.510834	-0.704937
C	2.226942	0.605493	0.217663
C	1.169547	2.232316	1.559358
C	-0.496424	-0.059168	-0.922038
C	-0.080352	3.084334	1.604372
C	-1.358726	-0.429660	0.115484
C	-0.901746	0.944578	-1.799136
C	-2.567854	0.230689	0.296133
C	4.168483	-1.339243	-0.632844
C	-0.139353	3.910563	2.879753
C	2.753485	-2.445700	-1.906961
C	-0.965782	-1.528047	1.050980
C	-2.101792	1.603121	-1.622934
C	-2.927120	1.246566	-0.567843
C	4.774908	-2.387984	-1.237484
H	3.126026	1.087513	-0.188074
H	2.520199	0.157878	1.177839
H	2.063386	2.865318	1.637926
H	1.188090	1.543161	2.414346
H	-0.101339	3.745307	0.734468
H	-0.959449	2.438888	1.532056
H	-0.257454	1.218830	-2.623199
H	-3.230317	-0.038611	1.106351
H	4.551881	-0.600140	0.048473
H	-0.137933	3.277188	3.768479
H	0.712633	4.588261	2.955974
H	-1.043942	4.517371	2.912008
H	1.828723	-2.707509	-2.392282
H	-2.387980	2.390913	-2.306210
H	5.805022	-2.691548	-1.146041

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	1.731858
F2	C20	1.343972
F3	C20	1.336018
F4	C20	1.338663
O5	C11	1.413191
O5	C10	1.387135
N6	C9	1.400625
N6	C17	1.382107
N6	C19	1.367017
N7	C12	1.387732
N7	C9	1.260634
N8	C23	1.375348
N8	C19	1.297159
C9	C10	1.506161
C10	H25	1.099226
C10	H24	1.097870
C11	C13	1.513343
C11	H27	1.098309
C11	H26	1.098095
C12	C14	1.399029
C12	C15	1.393231
C13	C18	1.520767
C13	H29	1.092997
C13	H28	1.092730
C14	C20	1.495330
C14	C16	1.389491
C15	C21	1.380158
C15	H30	1.081391
C16	C22	1.381135
C16	H31	1.080663
C17	C23	1.353957
C17	H32	1.075853
C18	H33	1.091329
C18	H34	1.091313
C18	H35	1.089742
C19	H36	1.076692
C21	C22	1.386187
C21	H37	1.081381
C23	H38	1.077798

Solvation input


CPCM Dielectric	-0.02798899Eh
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	-1579.96558811	Eh
Nuclear Repulsion	2199.51590740	Eh
Electronic Energy	-3779.48149550	Eh
One Electron Energy	-6541.22010175	Eh
Two Electron Energy	2761.73860625	Eh
Potential Energy	-3154.89399423	Eh
Kinetic Energy	1574.92840612	Eh
Virial Ratio	2.00319836
Dispersion correction	-0.020303348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.23669	-20.08063	1.15606
y	22.92776	-20.42326	2.50451
z	5.61840	-4.58506	1.03334
μ [Debye]			7.48723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.96558811	Eh
Final Single Point Energy	-1579.98589145
CPCM Dielectric	-0.02798899	Eh
Nuclear Repulsion	2199.5159074	Eh
Dispersion correction	-0.020303348	Eh

Report data

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