triflumizole_E_CONF171_octanol

Title:	triflumizole_E_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211620
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_CONF171_octanol
Cl	-4.976707	1.608278	-0.522573
F	-0.203533	-1.347204	1.738958
F	-2.229230	-2.050042	1.828825
F	-0.916393	-2.774366	0.294621
O	2.717715	1.724810	0.479339
N	2.730505	-0.670893	-1.061149
N	0.469878	-0.600891	-0.984834
N	4.832679	-1.124095	-1.548446
C	1.549522	0.040442	-0.841989
C	1.685738	1.494915	-0.429933
C	2.578192	1.125853	1.762463
C	-0.786104	-0.033298	-0.843276
C	2.050745	2.084106	2.813402
C	-1.690517	-0.559766	0.089501
C	-1.220005	0.987324	-1.687603
C	-2.974238	-0.045083	0.192142
C	2.818866	-2.043610	-1.186039
C	0.619644	2.554361	2.598283
C	3.987311	-0.176072	-1.294968
C	-1.261173	-1.682370	0.984831
C	-2.503522	1.494379	-1.597392
C	-3.371712	0.978572	-0.651073
C	4.117307	-2.295815	-1.474260
H	0.713961	1.829402	-0.054784
H	1.898581	2.097612	-1.317418
H	3.573432	0.781503	2.051654
H	1.942087	0.233900	1.717904
H	2.120513	1.563482	3.772642
H	2.720999	2.944922	2.886427
H	-0.549030	1.377189	-2.442191
H	-3.671222	-0.435222	0.920104
H	1.968526	-2.687235	-1.046128
H	0.274584	3.141928	3.449911
H	0.519784	3.188812	1.716579
H	-0.066880	1.711957	2.488738
H	4.217554	0.875697	-1.280593
H	-2.816574	2.286396	-2.263926
H	4.583220	-3.255587	-1.632934

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	1.728887
F2	C20	1.341509
F3	C20	1.335905
F4	C20	1.337056
O5	C11	1.422893
O5	C10	1.394491
N6	C9	1.395976
N6	C17	1.381216
N6	C19	1.370796
N7	C12	1.385529
N7	C9	1.263861
N8	C23	1.374841
N8	C19	1.295240
C9	C10	1.517839
C10	H24	1.094061
C10	H25	1.093698
C11	C13	1.516879
C11	H27	1.096447
C11	H26	1.092113
C12	C14	1.401857
C12	C15	1.393853
C13	C18	1.521666
C13	H28	1.093645
C13	H29	1.093425
C14	C20	1.498730
C14	C16	1.386857
C15	C21	1.382989
C15	H30	1.082407
C16	C22	1.384510
C16	H31	1.080705
C17	C23	1.353746
C17	H32	1.075596
C18	H35	1.092227
C18	H34	1.090826
C18	H33	1.090675
C19	H36	1.076771
C21	C22	1.383955
C21	H37	1.081462
C23	H38	1.078617

Solvation input


CPCM Dielectric	-0.02280038Eh
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	-1579.97526900	Eh
Nuclear Repulsion	2179.08259071	Eh
Electronic Energy	-3759.05785972	Eh
One Electron Energy	-6499.76759452	Eh
Two Electron Energy	2740.70973480	Eh
Potential Energy	-3154.89719135	Eh
Kinetic Energy	1574.92192235	Eh
Virial Ratio	2.00320863
Dispersion correction	-0.020442174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.19721	-27.15738	-0.96017
y	18.35360	-16.81317	1.54043
z	5.45236	-5.40050	0.05186
μ [Debye]			4.61569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.975269	Eh
Final Single Point Energy	-1579.99571117
CPCM Dielectric	-0.02280038	Eh
Nuclear Repulsion	2179.08259071	Eh
Dispersion correction	-0.020442174	Eh

Report data

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