triflumizole_E_CONF270_octanol

Title:	triflumizole_E_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211576
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_CONF270_octanol
Cl	-5.106371	1.266608	0.800865
F	-1.975729	-0.924831	-2.660662
F	-0.009891	-0.396620	-1.975849
F	-0.826527	-2.332370	-1.516453
O	2.354775	1.092677	-0.615219
N	2.531337	-1.286803	0.836615
N	0.267653	-1.162942	0.872397
N	4.658716	-1.795960	1.109962
C	1.357606	-0.539515	0.749730
C	1.525440	0.937797	0.503017
C	2.213824	2.330342	-1.285113
C	-0.970039	-0.532972	0.819951
C	2.671347	3.535823	-0.481552
C	-1.719498	-0.485747	-0.361741
C	-1.526901	-0.016666	1.987546
C	-2.991058	0.071961	-0.364859
C	2.608241	-2.665119	0.835761
C	2.635109	4.797214	-1.332270
C	3.809265	-0.823969	1.007681
C	-1.137194	-1.036290	-1.627731
C	-2.792846	0.539263	1.988206
C	-3.518208	0.579063	0.809233
C	3.921946	-2.951256	0.997859
H	1.938114	1.409065	1.405171
H	0.537553	1.383130	0.344239
H	1.171892	2.469983	-1.605440
H	2.818361	2.238150	-2.190275
H	2.033330	3.674596	0.396001
H	3.686377	3.363082	-0.113239
H	-0.961301	-0.063405	2.908731
H	-3.573633	0.116883	-1.274097
H	1.741239	-3.288927	0.708989
H	2.921210	5.673086	-0.749857
H	3.320523	4.726494	-2.178838
H	1.635954	4.983226	-1.731640
H	4.052626	0.224388	1.057738
H	-3.205892	0.936496	2.905446
H	4.384473	-3.924843	1.037175

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	1.730621
F2	C20	1.335107
F3	C20	1.342079
F4	C20	1.337430
O5	C11	1.414369
O5	C10	1.400798
N6	C9	1.394142
N6	C17	1.380460
N6	C19	1.369883
N7	C12	1.389782
N7	C9	1.261628
N8	C23	1.374811
N8	C19	1.294911
C9	C10	1.507145
C10	H24	1.098306
C10	H25	1.095195
C11	C13	1.519283
C11	H26	1.098968
C11	H27	1.092375
C12	C14	1.400112
C12	C15	1.392819
C13	C18	1.521888
C13	H28	1.093811
C13	H29	1.093517
C14	C20	1.498301
C14	C16	1.388493
C15	C21	1.382633
C15	H30	1.081975
C16	C22	1.383305
C16	H31	1.080798
C17	C23	1.354242
C17	H32	1.075593
C18	H35	1.091974
C18	H34	1.091545
C18	H33	1.090051
C19	H36	1.077396
C21	C22	1.384815
C21	H37	1.081541
C23	H38	1.078586

Solvation input


CPCM Dielectric	-0.02451936Eh
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	-1579.97708156	Eh
Nuclear Repulsion	2147.37556320	Eh
Electronic Energy	-3727.35264476	Eh
One Electron Energy	-6436.64426369	Eh
Two Electron Energy	2709.29161893	Eh
Potential Energy	-3154.89925348	Eh
Kinetic Energy	1574.92217192	Eh
Virial Ratio	2.00320963
Dispersion correction	-0.018457168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.54496	-31.44367	-0.89871
y	24.04743	-22.01838	2.02904
z	5.69588	-4.81233	0.88355
μ [Debye]			6.07131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97708156	Eh
Final Single Point Energy	-1579.99553873
CPCM Dielectric	-0.02451936	Eh
Nuclear Repulsion	2147.3755632	Eh
Dispersion correction	-0.018457168	Eh

Report data

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