triflumizole_E_CONF70_gas

Title:	triflumizole_E_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211675
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_CONF70_gas
Cl	-5.033375	1.646865	-0.160430
F	-1.104071	-2.944846	-0.396088
F	-0.544027	-2.038328	1.473666
F	-2.569996	-2.679441	1.151103
O	2.362096	1.468481	1.184769
N	2.608053	-0.874901	-0.538356
N	0.394993	-0.537049	-0.892710
N	4.723332	-1.513804	-0.510801
C	1.392485	-0.320907	-0.150043
C	1.388755	0.473901	1.144812
C	2.148275	2.527103	0.276319
C	-0.866772	-0.013484	-0.655370
C	3.225844	3.572095	0.472123
C	-1.854729	-0.753238	0.005819
C	-1.204146	1.236929	-1.169505
C	-3.133953	-0.236450	0.155489
C	2.817851	-1.600767	-1.695665
C	3.221615	4.201486	1.857587
C	3.811180	-0.865302	0.132439
C	-1.521627	-2.109796	0.553384
C	-2.477048	1.753980	-1.017664
C	-3.439857	1.013501	-0.352629
C	4.117745	-1.976229	-1.653131
H	1.584987	-0.208296	1.976188
H	0.382729	0.883093	1.294260
H	1.154472	2.969909	0.440473
H	2.172345	2.162537	-0.761087
H	4.200127	3.124727	0.260801
H	3.074415	4.343379	-0.287338
H	-0.453186	1.801114	-1.706489
H	-3.899199	-0.801481	0.667796
H	2.028184	-1.776240	-2.403071
H	3.413930	3.463484	2.634517
H	3.988641	4.971264	1.936126
H	2.261280	4.671844	2.075696
H	3.955213	-0.357704	1.070949
H	-2.719587	2.727997	-1.419553
H	4.660693	-2.558104	-2.380127

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	1.725512
F2	C20	1.331600
F3	C20	1.344518
F4	C20	1.334482
O5	C11	1.411269
O5	C10	1.392185
N6	C9	1.391151
N6	C17	1.382122
N6	C19	1.377524
N7	C12	1.386543
N7	C9	1.262245
N8	C23	1.373132
N8	C19	1.290866
C9	C10	1.519336
C10	H25	1.096294
C10	H24	1.093200
C11	C13	1.513771
C11	H26	1.100304
C11	H27	1.099863
C12	C14	1.400166
C12	C15	1.393445
C13	C18	1.521730
C13	H29	1.092973
C13	H28	1.092713
C14	C20	1.500345
C14	C16	1.387763
C15	C21	1.382272
C15	H30	1.081942
C16	C22	1.383524
C16	H31	1.080426
C17	C23	1.353701
C17	H32	1.074611
C18	H35	1.091353
C18	H34	1.089521
C18	H33	1.088693
C19	H36	1.076663
C21	C22	1.384768
C21	H37	1.081226
C23	H38	1.077912

Total SCF energy

	Value	Units
Total Energy	-1579.95807000	Eh
Nuclear Repulsion	2145.38471162	Eh
Electronic Energy	-3725.34278162	Eh
One Electron Energy	-6432.27712375	Eh
Two Electron Energy	2706.93434213	Eh
Potential Energy	-3154.91089970	Eh
Kinetic Energy	1574.95282970	Eh
Virial Ratio	2.00317803
Dispersion correction	-0.019304516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.80588	-35.30123	-0.49535
y	28.62965	-27.18851	1.44114
z	1.15395	-1.29130	-0.13735
μ [Debye]			3.88913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95807	Eh
Final Single Point Energy	-1579.97737452
Nuclear Repulsion	2145.38471162	Eh
Dispersion correction	-0.019304516	Eh

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