triflumizole_E_CONF362_octanol

Title:	triflumizole_E_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432862
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF362_octanol
Cl	-5.287684	0.859875	0.920880
F	-1.867128	-0.527746	-2.677266
F	0.015582	0.064033	-1.829497
F	-0.626119	-1.984824	-1.704414
O	2.156515	1.515654	-0.124301
N	2.532981	-1.096460	0.895330
N	0.264827	-1.124530	0.873221
N	3.933493	-2.794247	0.763487
C	1.310922	-0.420897	0.905275
C	1.383640	1.082447	0.953674
C	2.345441	2.916562	-0.142199
C	-1.016269	-0.588201	0.866106
C	3.153558	3.292603	-1.364577
C	-1.726525	-0.421353	-0.329195
C	-1.654648	-0.301768	2.070185
C	-3.039217	0.029254	-0.308607
C	3.796227	-0.583436	1.118226
C	2.473721	2.943684	-2.680048
C	2.689988	-2.441067	0.688513
C	-1.054633	-0.719707	-1.634754
C	-2.962677	0.146331	2.094100
C	-3.648127	0.308451	0.901786
C	4.634770	-1.644056	1.036188
H	1.810032	1.384926	1.922335
H	0.368641	1.495040	0.921647
H	2.864890	3.241609	0.770004
H	1.373975	3.430935	-0.157645
H	3.331574	4.369858	-1.314037
H	4.137486	2.818135	-1.309587
H	-1.120651	-0.444824	3.000180
H	-3.592061	0.166378	-1.227159
H	3.991554	0.454301	1.319030
H	3.079618	3.266404	-3.527623
H	2.312232	1.870794	-2.783651
H	1.502101	3.434479	-2.766777
H	1.852226	-3.086765	0.482434
H	-3.438867	0.363861	3.040362
H	5.706509	-1.645622	1.157124

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	1.729908
F2	C20	1.335600
F3	C20	1.340721
F4	C20	1.337534
O5	C11	1.413703
O5	C10	1.395362
N6	C19	1.369450
N6	C17	1.381545
N6	C9	1.396393
N7	C12	1.388851
N7	C9	1.261127
N8	C23	1.374443
N8	C19	1.294860
C9	C10	1.505880
C10	H25	1.096121
C10	H24	1.100731
C11	H26	1.098907
C11	C13	1.512834
C11	H27	1.099347
C12	C15	1.392615
C12	C14	1.400374
C13	H28	1.093034
C13	C18	1.521311
C13	H29	1.093736
C14	C16	1.388031
C14	C20	1.498312
C15	H30	1.081900
C15	C21	1.382861
C16	C22	1.383392
C16	H31	1.080822
C17	C23	1.354548
C17	H32	1.074883
C18	H35	1.091992
C18	H33	1.090707
C18	H34	1.089911
C19	H36	1.077608
C21	H37	1.081429
C21	C22	1.384824
C23	H38	1.078542

Solvation input


CPCM Dielectric	-0.02464922Eh
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	-1579.97810705	Eh
Nuclear Repulsion	2159.14816881	Eh
Electronic Energy	-3739.12627586	Eh
One Electron Energy	-6460.45775363	Eh
Two Electron Energy	2721.33147777	Eh
Potential Energy	-3154.90449846	Eh
Kinetic Energy	1574.92639141	Eh
Virial Ratio	2.00320759
Dispersion correction	-0.018573545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.17699	-32.42141	-0.24442
y	20.85147	-18.12016	2.73131
z	4.15065	-2.54789	1.60276
μ [Debye]			8.07341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.97810705	Eh
Final Single Point Energy	-1579.99668059
CPCM Dielectric	-0.02464922	Eh
Nuclear Repulsion	2159.14816881	Eh
Dispersion correction	-0.018573545	Eh

Report data

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