triflumizole_E_CONF42_octanol

Title:	triflumizole_E_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211537
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_CONF42_octanol
Cl	-4.993750	1.558563	-0.605337
F	-0.888209	-2.709371	0.428811
F	-0.111006	-1.188121	1.736793
F	-2.133950	-1.868227	1.960162
O	2.664729	1.852202	0.287541
N	2.738075	-0.649291	-1.122218
N	0.479304	-0.595565	-1.004820
N	4.851876	-1.113747	-1.547396
C	1.553167	0.067486	-0.939522
C	1.690986	1.553070	-0.667920
C	2.388427	1.411816	1.608120
C	-0.783044	-0.037807	-0.888003
C	1.268326	2.170418	2.299660
C	-1.662443	-0.511955	0.095604
C	-1.248085	0.914212	-1.793547
C	-2.952792	-0.011901	0.185571
C	2.829783	-2.024837	-1.208704
C	1.124308	1.720218	3.746091
C	4.000591	-0.160308	-1.337800
C	-1.199704	-1.568493	1.053117
C	-2.537889	1.407456	-1.714136
C	-3.381046	0.945424	-0.718639
C	4.133856	-2.283320	-1.464398
H	0.707947	1.950355	-0.399316
H	1.983647	2.056280	-1.593681
H	3.321228	1.557298	2.156510
H	2.182324	0.333246	1.628191
H	1.482023	3.241751	2.261697
H	0.315310	2.021426	1.785112
H	-0.597460	1.260785	-2.586083
H	-3.631427	-0.362035	0.950329
H	1.976764	-2.665714	-1.073357
H	2.042549	1.888819	4.311699
H	0.325413	2.266484	4.247607
H	0.885036	0.657573	3.814255
H	4.231607	0.891267	-1.341425
H	-2.874971	2.146613	-2.427895
H	4.602259	-3.246615	-1.590694

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	1.729043
F2	C20	1.337307
F3	C20	1.340656
F4	C20	1.336184
O5	C11	1.419229
O5	C10	1.396625
N6	C9	1.396837
N6	C17	1.381310
N6	C19	1.370958
N7	C12	1.385014
N7	C9	1.263757
N8	C23	1.374897
N8	C19	1.295246
C9	C10	1.516483
C10	H24	1.093777
C10	H25	1.093574
C11	C13	1.519319
C11	H27	1.098269
C11	H26	1.091794
C12	C14	1.402013
C12	C15	1.393777
C13	C18	1.521704
C13	H29	1.093251
C13	H28	1.093097
C14	C20	1.499077
C14	C16	1.386776
C15	C21	1.383181
C15	H30	1.082377
C16	C22	1.384727
C16	H31	1.080738
C17	C23	1.353809
C17	H32	1.075492
C18	H33	1.091561
C18	H35	1.091381
C18	H34	1.090027
C19	H36	1.076658
C21	C22	1.383980
C21	H37	1.081402
C23	H38	1.078559

Solvation input


CPCM Dielectric	-0.02322069Eh
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	-1579.97739171	Eh
Nuclear Repulsion	2179.07210122	Eh
Electronic Energy	-3759.04949293	Eh
One Electron Energy	-6499.69026689	Eh
Two Electron Energy	2740.64077396	Eh
Potential Energy	-3154.89385793	Eh
Kinetic Energy	1574.91646622	Eh
Virial Ratio	2.00321346
Dispersion correction	-0.020136503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.62455	-26.71456	-1.09001
y	16.40943	-14.83498	1.57445
z	6.50925	-6.67105	-0.16181
μ [Debye]			4.88474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97739171	Eh
Final Single Point Energy	-1579.99752821
CPCM Dielectric	-0.02322069	Eh
Nuclear Repulsion	2179.07210122	Eh
Dispersion correction	-0.020136503	Eh

Report data

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