triflumizole_E_CONF55_octanol

Title:	triflumizole_E_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211529
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_CONF55_octanol
Cl	-5.040693	1.642441	-0.118401
F	-0.638931	-2.180940	1.437707
F	-2.654236	-2.787980	1.010916
F	-1.139273	-2.971709	-0.498521
O	2.354107	1.351209	1.415091
N	2.601188	-0.885518	-0.427227
N	0.388985	-0.557545	-0.793808
N	4.697074	-1.570967	-0.367092
C	1.374833	-0.346317	-0.034564
C	1.344454	0.398556	1.286450
C	2.200369	2.484689	0.580202
C	-0.875200	-0.028596	-0.567924
C	3.329673	3.451348	0.863894
C	-1.892746	-0.798985	0.007380
C	-1.177902	1.257556	-1.009315
C	-3.172994	-0.280673	0.147199
C	2.838820	-1.533948	-1.623673
C	3.231014	4.697455	-0.001868
C	3.770434	-0.946804	0.287523
C	-1.586004	-2.184957	0.485021
C	-2.451498	1.777599	-0.870508
C	-3.442896	1.003215	-0.291425
C	4.127780	-1.942545	-1.562069
H	1.473297	-0.325197	2.096128
H	0.351153	0.842239	1.414509
H	1.229768	2.963423	0.769033
H	2.219412	2.196044	-0.480512
H	3.309551	3.731323	1.920434
H	4.285156	2.951300	0.684659
H	-0.405336	1.853963	-1.476698
H	-3.961907	-0.867082	0.596957
H	2.082902	-1.637660	-2.381484
H	2.301367	5.240617	0.177950
H	4.053813	5.381476	0.206834
H	3.271330	4.453242	-1.065007
H	3.882153	-0.523643	1.270851
H	-2.663072	2.780238	-1.216156
H	4.684632	-2.481548	-2.312134

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	1.729596
F2	C20	1.343344
F3	C20	1.334662
F4	C20	1.336377
O5	C11	1.416140
O5	C10	1.394093
N6	C9	1.396019
N6	C17	1.381453
N6	C19	1.371772
N7	C12	1.388875
N7	C9	1.262127
N8	C23	1.374822
N8	C19	1.294898
C9	C10	1.516851
C10	H25	1.095400
C10	H24	1.093617
C11	C13	1.513353
C11	H27	1.099451
C11	H26	1.098594
C12	C14	1.399955
C12	C15	1.393069
C13	C18	1.520546
C13	H29	1.093216
C13	H28	1.093192
C14	C20	1.497715
C14	C16	1.388248
C15	C21	1.382664
C15	H30	1.082130
C16	C22	1.383332
C16	H31	1.080991
C17	C23	1.353575
C17	H32	1.075382
C18	H33	1.091606
C18	H35	1.091572
C18	H34	1.090156
C19	H36	1.076327
C21	C22	1.384875
C21	H37	1.081444
C23	H38	1.078520

Solvation input


CPCM Dielectric	-0.02239591Eh
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	-1579.97949271	Eh
Nuclear Repulsion	2138.17751418	Eh
Electronic Energy	-3718.15700689	Eh
One Electron Energy	-6417.78011724	Eh
Two Electron Energy	2699.62311035	Eh
Potential Energy	-3154.90169684	Eh
Kinetic Energy	1574.92220414	Eh
Virial Ratio	2.00321114
Dispersion correction	-0.018990332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.44219	-36.22807	-0.78588
y	30.13895	-28.12164	2.01731
z	-1.61003	1.50956	-0.10047
μ [Debye]			5.50886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97949271	Eh
Final Single Point Energy	-1579.99848304
CPCM Dielectric	-0.02239591	Eh
Nuclear Repulsion	2138.17751418	Eh
Dispersion correction	-0.018990332	Eh

Report data

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