triflumizole_E_CONF66_octanol

Title:	triflumizole_E_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211521
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_CONF66_octanol
Cl	-4.728646	1.829253	-0.359703
F	0.039474	-1.285822	1.693292
F	-2.006208	-1.869866	1.979674
F	-0.853414	-2.747546	0.395304
O	0.943755	1.584197	0.305851
N	2.728798	-1.225849	-1.139269
N	0.515706	-0.746253	-1.161550
N	4.772268	-2.041497	-1.291594
C	1.656522	-0.411813	-0.753813
C	2.038719	0.750984	0.131698
C	0.819156	2.169987	1.586919
C	-0.683643	-0.097728	-0.916069
C	1.829485	3.272906	1.850462
C	-1.533265	-0.511884	0.115428
C	-1.132827	0.886138	-1.795632
C	-2.776079	0.086092	0.287147
C	2.646463	-2.342505	-1.945136
C	1.592054	3.926224	3.203545
C	4.043439	-1.101033	-0.779057
C	-1.093209	-1.600378	1.042122
C	-2.366977	1.480431	-1.628977
C	-3.181449	1.081933	-0.579736
C	3.911487	-2.820796	-2.026296
H	2.880226	1.282614	-0.328881
H	2.408020	0.339819	1.081313
H	0.889992	1.400576	2.367270
H	-0.195104	2.574002	1.625664
H	2.845656	2.868451	1.816240
H	1.760640	4.022126	1.057175
H	-0.497051	1.193179	-2.615140
H	-3.430543	-0.218872	1.091447
H	1.717328	-2.677060	-2.370945
H	0.603104	4.385008	3.258509
H	1.665435	3.202480	4.017563
H	2.326428	4.708519	3.396024
H	4.405520	-0.310393	-0.141537
H	-2.688091	2.252615	-2.314908
H	4.255001	-3.686005	-2.571022

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	1.732259
F2	C20	1.343852
F3	C20	1.336112
F4	C20	1.338607
O5	C11	1.414146
O5	C10	1.386910
N6	C9	1.400360
N6	C17	1.379537
N6	C19	1.368800
N7	C12	1.385382
N7	C9	1.256806
N8	C23	1.374059
N8	C19	1.295515
C9	C10	1.510729
C10	H25	1.098730
C10	H24	1.096767
C11	C13	1.518766
C11	H26	1.098162
C11	H27	1.092453
C12	C14	1.399060
C12	C15	1.394055
C13	C18	1.521194
C13	H28	1.094239
C13	H29	1.093332
C14	C20	1.495737
C14	C16	1.389838
C15	C21	1.379886
C15	H30	1.081702
C16	C22	1.381126
C16	H31	1.080844
C17	C23	1.354856
C17	H32	1.075422
C18	H34	1.091703
C18	H33	1.091570
C18	H35	1.090110
C19	H36	1.078261
C21	C22	1.386749
C21	H37	1.081612
C23	H38	1.078571

Solvation input


CPCM Dielectric	-0.02435443Eh
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	-1579.97595882	Eh
Nuclear Repulsion	2172.06872406	Eh
Electronic Energy	-3752.04468288	Eh
One Electron Energy	-6486.21068106	Eh
Two Electron Energy	2734.16599818	Eh
Potential Energy	-3154.90459966	Eh
Kinetic Energy	1574.92864083	Eh
Virial Ratio	2.00320479
Dispersion correction	-0.019144695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.94992	-26.56160	0.38833
y	23.01587	-21.18001	1.83586
z	5.42877	-5.05813	0.37064
μ [Debye]			4.86177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97595882	Eh
Final Single Point Energy	-1579.99510352
CPCM Dielectric	-0.02435443	Eh
Nuclear Repulsion	2172.06872406	Eh
Dispersion correction	-0.019144695	Eh

Report data

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