triflumizole_E_CONF95_octanol

Title:	triflumizole_E_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211495
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_CONF95_octanol
Cl	-4.714776	1.692382	0.860668
F	-0.011257	-0.862872	-1.945279
F	-0.838369	-2.586658	-0.963331
F	-2.059050	-1.414361	-2.283284
O	0.947636	1.612496	0.004104
N	2.752353	-1.439534	0.766633
N	0.542337	-0.975240	0.956486
N	3.848157	-3.260370	1.350926
C	1.673708	-0.564121	0.594619
C	2.041539	0.759764	-0.031180
C	0.808071	2.473389	-1.108986
C	-0.659976	-0.292110	0.888012
C	1.821082	3.604652	-1.133800
C	-1.534962	-0.475648	-0.188395
C	-1.085984	0.475941	1.970542
C	-2.780867	0.139919	-0.196824
C	4.062056	-1.257556	0.367510
C	1.556931	4.554215	-2.292866
C	2.692756	-2.674132	1.353454
C	-1.116059	-1.332671	-1.340278
C	-2.323117	1.087131	1.965881
C	-3.163762	0.922079	0.875300
C	4.712401	-2.387581	0.736663
H	2.386109	0.559737	-1.055715
H	2.898726	1.176947	0.512506
H	-0.203953	2.878964	-1.039036
H	0.861679	1.900408	-2.044147
H	1.776451	4.150030	-0.187120
H	2.834715	3.200833	-1.218842
H	-0.429667	0.600008	2.821487
H	-3.454863	0.012104	-1.032326
H	4.414508	-0.373233	-0.134013
H	0.571244	5.017053	-2.214059
H	2.294019	5.357006	-2.319171
H	1.602700	4.037727	-3.253828
H	1.775777	-3.069254	1.758471
H	-2.627495	1.691409	2.809910
H	5.755009	-2.623378	0.593025

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	1.731827
F2	C20	1.344368
F3	C20	1.338538
F4	C20	1.336101
O5	C11	1.414067
O5	C10	1.387451
N6	C9	1.399790
N6	C17	1.381209
N6	C19	1.368263
N7	C12	1.384526
N7	C9	1.256967
N8	C23	1.373316
N8	C19	1.295621
C9	C10	1.509833
C10	H24	1.099278
C10	H25	1.097454
C11	C13	1.518737
C11	H27	1.098047
C11	H26	1.092509
C12	C14	1.399264
C12	C15	1.394007
C13	C18	1.521473
C13	H29	1.094419
C13	H28	1.093450
C14	C20	1.495594
C14	C16	1.389703
C15	C21	1.379882
C15	H30	1.081782
C16	C22	1.381243
C16	H31	1.081051
C17	C23	1.355057
C17	H32	1.075999
C18	H35	1.091926
C18	H33	1.091791
C18	H34	1.090167
C19	H36	1.077502
C21	C22	1.386828
C21	H37	1.081750
C23	H38	1.078547

Solvation input


CPCM Dielectric	-0.02482521Eh
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	-1579.97536214	Eh
Nuclear Repulsion	2171.91633012	Eh
Electronic Energy	-3751.89169226	Eh
One Electron Energy	-6485.96401987	Eh
Two Electron Energy	2734.07232762	Eh
Potential Energy	-3154.90190827	Eh
Kinetic Energy	1574.92654613	Eh
Virial Ratio	2.00320575
Dispersion correction	-0.019108048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.44194	-27.31435	1.12759
y	25.25516	-22.62718	2.62799
z	-1.91598	1.43286	-0.48312
μ [Debye]			7.37173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97536214	Eh
Final Single Point Energy	-1579.99447018
CPCM Dielectric	-0.02482521	Eh
Nuclear Repulsion	2171.91633012	Eh
Dispersion correction	-0.019108048	Eh

Report data

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