triflumizole_E_CONF72_gas

Title:	triflumizole_E_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211673
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_CONF72_gas
Cl	-5.135357	1.547101	-0.052857
F	-0.563572	-2.101193	1.429418
F	-2.568021	-2.776766	1.048939
F	-1.079895	-2.917762	-0.493631
O	2.225191	1.509297	1.392235
N	2.585366	-0.705439	-0.452088
N	0.362951	-0.440155	-0.825999
N	4.091315	-1.656686	-1.759213
C	1.339494	-0.230895	-0.053838
C	1.287411	0.485940	1.283915
C	1.981691	2.606724	0.539177
C	-0.918041	0.032382	-0.581100
C	3.083581	3.629378	0.717315
C	-1.893643	-0.771997	0.019751
C	-1.282806	1.301953	-1.024696
C	-3.188800	-0.299960	0.179687
C	3.768345	-0.742859	0.266099
C	4.459269	3.114017	0.318619
C	2.859292	-1.281736	-1.670303
C	-1.529382	-2.147774	0.494995
C	-2.571452	1.774623	-0.861967
C	-3.522437	0.969707	-0.257492
C	4.668177	-1.332257	-0.556857
H	1.497486	-0.236580	2.077142
H	0.265377	0.849952	1.442796
H	1.002915	3.051428	0.768455
H	1.950756	2.285535	-0.513504
H	2.822264	4.498294	0.107833
H	3.091833	3.974952	1.754094
H	-0.539953	1.918309	-1.513525
H	-3.944881	-0.914907	0.645958
H	3.869644	-0.348949	1.260111
H	5.209789	3.898556	0.410978
H	4.774509	2.280633	0.944160
H	4.468919	2.767904	-0.716161
H	2.099085	-1.386333	-2.426642
H	-2.835056	2.764391	-1.208384
H	5.706270	-1.540867	-0.354767

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	1.725332
F2	C20	1.344658
F3	C20	1.334637
F4	C20	1.331278
O5	C11	1.411151
O5	C10	1.392273
N6	C9	1.391399
N6	C17	1.384425
N6	C19	1.375210
N7	C12	1.387158
N7	C9	1.262402
N8	C23	1.372474
N8	C19	1.290881
C9	C10	1.518601
C10	H25	1.096495
C10	H24	1.093332
C11	C13	1.513841
C11	H27	1.101025
C11	H26	1.099242
C12	C14	1.399945
C12	C15	1.393428
C13	C18	1.522193
C13	H28	1.093055
C13	H29	1.092886
C14	C20	1.500435
C14	C16	1.387743
C15	C21	1.382211
C15	H30	1.081979
C16	C22	1.383652
C16	H31	1.080383
C17	C23	1.354380
C17	H32	1.074005
C18	H35	1.091172
C18	H33	1.089638
C18	H34	1.088672
C19	H36	1.077453
C21	C22	1.384793
C21	H37	1.081264
C23	H38	1.077959

Total SCF energy

	Value	Units
Total Energy	-1579.95709292	Eh
Nuclear Repulsion	2155.38130443	Eh
Electronic Energy	-3735.33839735	Eh
One Electron Energy	-6452.27868780	Eh
Two Electron Energy	2716.94029045	Eh
Potential Energy	-3154.90876391	Eh
Kinetic Energy	1574.95167099	Eh
Virial Ratio	2.00317814
Dispersion correction	-0.020093024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.35872	-38.53845	-0.17973
y	27.50981	-25.86628	1.64353
z	0.63309	0.04041	0.67350
μ [Debye]			4.53774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95709292	Eh
Final Single Point Energy	-1579.97718595
Nuclear Repulsion	2155.38130443	Eh
Dispersion correction	-0.020093024	Eh

Report data

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