triflumizole_E_CONF88_octanol

Title:	triflumizole_E_CONF88_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211498
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_CONF88_octanol
Cl	-5.021914	1.620429	0.469596
F	-2.694400	-2.775451	-0.890033
F	-0.716339	-2.147741	-1.443421
F	-1.078570	-2.975153	0.508740
O	2.258180	1.382011	-1.548644
N	2.635624	-0.876282	0.238932
N	0.449334	-0.561607	0.755157
N	4.170347	-1.955911	1.398851
C	1.382949	-0.340364	-0.064827
C	1.266219	0.418240	-1.372391
C	2.148588	2.500782	-0.687699
C	-0.828318	-0.034575	0.619064
C	3.248949	3.482742	-1.028658
C	-1.877218	-0.799410	0.094729
C	-1.107517	1.241350	1.103281
C	-3.166017	-0.286048	0.047307
C	3.766159	-0.931378	-0.556146
C	3.193360	4.717004	-0.142217
C	2.951923	-1.519595	1.407474
C	-1.595942	-2.174393	-0.427965
C	-2.389756	1.756523	1.056321
C	-3.412949	0.987444	0.527716
C	4.688504	-1.599641	0.176484
H	0.263220	0.853982	-1.437739
H	1.355634	-0.296568	-2.195123
H	2.238327	2.196961	0.365066
H	1.163966	2.973728	-0.806132
H	4.218164	2.989642	-0.916689
H	3.159114	3.775895	-2.077937
H	-0.309021	1.832850	1.531662
H	-3.979172	-0.868907	-0.361644
H	3.824979	-0.504255	-1.540333
H	3.300658	4.460032	0.913183
H	3.996110	5.410990	-0.391974
H	2.250040	5.253750	-0.258387
H	2.241647	-1.623158	2.211100
H	-2.583459	2.751552	1.433050
H	5.701001	-1.841973	-0.105098

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	1.729976
F2	C20	1.334686
F3	C20	1.343712
F4	C20	1.336528
O5	C11	1.415940
O5	C10	1.394240
N6	C9	1.395949
N6	C17	1.383219
N6	C19	1.370907
N7	C12	1.388769
N7	C9	1.262125
N8	C23	1.374626
N8	C19	1.294219
C9	C10	1.516189
C10	H24	1.095513
C10	H25	1.093542
C11	C13	1.513702
C11	H26	1.099397
C11	H27	1.098720
C12	C14	1.400032
C12	C15	1.392983
C13	C18	1.520615
C13	H28	1.093189
C13	H29	1.093158
C14	C20	1.497633
C14	C16	1.388089
C15	C21	1.382659
C15	H30	1.082118
C16	C22	1.383311
C16	H31	1.080827
C17	C23	1.354268
C17	H32	1.074485
C18	H35	1.091533
C18	H33	1.091520
C18	H34	1.090139
C19	H36	1.077512
C21	C22	1.384857
C21	H37	1.081447
C23	H38	1.078501

Solvation input


CPCM Dielectric	-0.02250440Eh
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	-1579.97880297	Eh
Nuclear Repulsion	2138.60894517	Eh
Electronic Energy	-3718.58774814	Eh
One Electron Energy	-6418.64143406	Eh
Two Electron Energy	2700.05368592	Eh
Potential Energy	-3154.90022708	Eh
Kinetic Energy	1574.92142410	Eh
Virial Ratio	2.00321119
Dispersion correction	-0.019018702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.13204	-36.49498	-0.36293
y	30.85634	-28.53755	2.31878
z	-2.24878	1.38908	-0.85970
μ [Debye]			6.35325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97880297	Eh
Final Single Point Energy	-1579.99782167
CPCM Dielectric	-0.0225044	Eh
Nuclear Repulsion	2138.60894517	Eh
Dispersion correction	-0.019018702	Eh

Report data

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