triflumizole_E_CONF64_gas

Title:	triflumizole_E_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211678
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_CONF64_gas
Cl	-5.292605	1.273803	-0.457480
F	-0.157367	-1.059861	1.735828
F	-2.108639	-1.906304	2.034838
F	-0.837982	-2.673722	0.483914
O	2.372435	2.008419	0.256924
N	2.543480	-0.434645	-1.220310
N	0.286191	-0.526160	-1.073298
N	4.675196	-0.752647	-1.706428
C	1.322339	0.191379	-0.987764
C	1.363795	1.670744	-0.636097
C	2.203938	1.470644	1.554284
C	-1.001533	-0.051091	-0.899365
C	3.319460	1.975075	2.443986
C	-1.802964	-0.557601	0.132732
C	-1.569445	0.849209	-1.799339
C	-3.117681	-0.139802	0.267942
C	2.719767	-1.799230	-1.353547
C	3.185458	1.436434	3.861244
C	3.775505	0.137022	-1.449992
C	-1.226176	-1.554653	1.095689
C	-2.883986	1.259521	-1.671450
C	-3.653109	0.766805	-0.631866
C	4.031990	-1.964344	-1.642643
H	0.373162	1.953508	-0.257656
H	1.533401	2.251737	-1.548171
H	2.220597	0.372876	1.528997
H	1.226238	1.766165	1.961813
H	4.280187	1.673718	2.019738
H	3.308004	3.067528	2.455142
H	-0.974473	1.213207	-2.627112
H	-3.736253	-0.517688	1.068993
H	1.905307	-2.488066	-1.220870
H	3.991767	1.801522	4.495920
H	2.243968	1.742855	4.319751
H	3.222011	0.346291	3.881060
H	3.945802	1.199336	-1.409921
H	-3.307013	1.957458	-2.380629
H	4.560114	-2.889497	-1.807524

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	1.724936
F2	C20	1.340504
F3	C20	1.335814
F4	C20	1.333146
O5	C11	1.414474
O5	C10	1.388836
N6	C9	1.391822
N6	C17	1.382361
N6	C19	1.377477
N7	C12	1.383538
N7	C9	1.263242
N8	C23	1.373314
N8	C19	1.291013
C9	C10	1.521154
C10	H24	1.097509
C10	H25	1.094622
C11	C13	1.513410
C11	H27	1.099686
C11	H26	1.098186
C12	C14	1.401452
C12	C15	1.393922
C13	C18	1.522075
C13	H28	1.092611
C13	H29	1.092570
C14	C20	1.501360
C14	C16	1.386116
C15	C21	1.383015
C15	H30	1.082448
C16	C22	1.385018
C16	H31	1.080330
C17	C23	1.353798
C17	H32	1.074915
C18	H34	1.091112
C18	H35	1.090936
C18	H33	1.089145
C19	H36	1.076623
C21	C22	1.383855
C21	H37	1.081204
C23	H38	1.077965

Total SCF energy

	Value	Units
Total Energy	-1579.95743003	Eh
Nuclear Repulsion	2152.44217381	Eh
Electronic Energy	-3732.39960384	Eh
One Electron Energy	-6446.55400720	Eh
Two Electron Energy	2714.15440336	Eh
Potential Energy	-3154.90574478	Eh
Kinetic Energy	1574.94831475	Eh
Virial Ratio	2.00318050
Dispersion correction	-0.019048645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.27166	-33.93342	-0.66176
y	16.03922	-15.02985	1.00937
z	6.40917	-6.37891	0.03026
μ [Debye]			3.06881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95743003	Eh
Final Single Point Energy	-1579.97647867
Nuclear Repulsion	2152.44217381	Eh
Dispersion correction	-0.019048645	Eh

Report data

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