triflumizole_E_CONF163_octanol

Title:	triflumizole_E_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432908
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF163_octanol
Cl	-4.691845	1.929535	-0.242961
F	-1.097285	-2.951547	-0.417605
F	-0.508613	-2.062254	1.450483
F	-2.565451	-2.576045	1.102775
O	2.461042	1.485661	0.818152
N	2.754137	-1.082788	-0.496819
N	0.562119	-0.667146	-0.910235
N	4.847897	-1.765638	-0.388008
C	1.557981	-0.450349	-0.165623
C	1.577312	0.424892	1.061773
C	2.347370	2.543069	1.758746
C	-0.664651	-0.046986	-0.701747
C	1.218462	3.507039	1.434527
C	-1.711040	-0.708607	-0.049166
C	-0.892638	1.227482	-1.214165
C	-2.949145	-0.097247	0.092113
C	2.953306	-1.913675	-1.581798
C	1.361901	4.159518	0.068607
C	3.943177	-1.036899	0.183329
C	-1.475752	-2.074941	0.517345
C	-2.124289	1.840649	-1.074548
C	-3.146027	1.172447	-0.420944
C	4.242680	-2.317124	-1.492617
H	1.883332	-0.167010	1.935213
H	0.558710	0.769528	1.259861
H	3.303325	3.071228	1.733181
H	2.228498	2.141883	2.772909
H	0.248988	3.005960	1.513047
H	1.218207	4.273591	2.214338
H	-0.096288	1.737657	-1.739039
H	-3.759881	-0.599025	0.601229
H	2.174779	-2.132626	-2.290838
H	2.291758	4.727793	-0.003068
H	1.365972	3.423223	-0.735646
H	0.540244	4.849687	-0.126068
H	4.085170	-0.454277	1.078307
H	-2.279916	2.833094	-1.475392
H	4.774024	-2.977832	-2.159410

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	1.730437
F2	C20	1.336341
F3	C20	1.343974
F4	C20	1.334645
O5	C10	1.401985
O5	C11	1.419771
N6	C9	1.393004
N6	C19	1.370592
N6	C17	1.381022
N7	C12	1.390335
N7	C9	1.262216
N8	C19	1.294606
N8	C23	1.374986
C9	C10	1.507621
C10	H24	1.098587
C10	H25	1.093418
C11	C13	1.519470
C11	H26	1.092454
C11	H27	1.097090
C12	C14	1.399476
C12	C15	1.392415
C13	C18	1.520540
C13	H29	1.093484
C13	H28	1.094132
C14	C16	1.388029
C14	C20	1.497720
C15	H30	1.081640
C15	C21	1.382907
C16	H31	1.080867
C16	C22	1.383515
C17	C23	1.353961
C17	H32	1.075538
C18	H33	1.092112
C18	H34	1.090399
C18	H35	1.090574
C19	H36	1.077310
C21	C22	1.384789
C21	H37	1.081593
C23	H38	1.078645

Solvation input


CPCM Dielectric	-0.02286874Eh
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	-1579.97741946	Eh
Nuclear Repulsion	2165.26953759	Eh
Electronic Energy	-3745.24695705	Eh
One Electron Energy	-6472.15964190	Eh
Two Electron Energy	2726.91268485	Eh
Potential Energy	-3154.90345714	Eh
Kinetic Energy	1574.92603768	Eh
Virial Ratio	2.00320738
Dispersion correction	-0.019910458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.58378	-28.37438	-0.79061
y	27.48325	-25.56276	1.92049
z	2.48652	-1.72516	0.76136
μ [Debye]			5.62250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97741946	Eh
Final Single Point Energy	-1579.99732992
CPCM Dielectric	-0.02286874	Eh
Nuclear Repulsion	2165.26953759	Eh
Dispersion correction	-0.019910458	Eh

Report data

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