triflumizole_E_CONF65_gas

Title:	triflumizole_E_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211677
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_CONF65_gas
Cl	-5.271598	1.300623	-0.268544
F	-2.029592	-1.857008	2.177532
F	-0.808485	-2.666292	0.608675
F	-0.088119	-1.020740	1.795248
O	2.409118	1.976272	0.124394
N	2.508106	-0.502009	-1.303959
N	0.258537	-0.581549	-1.057188
N	4.618963	-0.838175	-1.864560
C	1.300079	0.133142	-1.030790
C	1.359169	1.619653	-0.711855
C	2.308185	1.463047	1.438573
C	-1.018245	-0.091812	-0.845401
C	3.470770	1.981586	2.257212
C	-1.782467	-0.558621	0.232440
C	-1.613372	0.786766	-1.749360
C	-3.085779	-0.120307	0.408393
C	2.672198	-1.869146	-1.427694
C	3.422561	1.457322	3.685317
C	3.734297	0.059653	-1.585403
C	-1.176772	-1.531258	1.202426
C	-2.916840	1.216795	-1.580938
C	-3.647570	0.765872	-0.495636
C	3.971966	-2.045176	-1.762861
H	0.387679	1.911028	-0.292690
H	1.485143	2.180923	-1.643094
H	2.322148	0.364893	1.433136
H	1.353917	1.768272	1.891648
H	4.406561	1.679352	1.781119
H	3.455328	3.073986	2.257491
H	-1.048524	1.118255	-2.611189
H	-3.675118	-0.466191	1.245184
H	1.859396	-2.551937	-1.258679
H	2.507206	1.761702	4.194960
H	3.468776	0.367918	3.713992
H	4.261500	1.834584	4.268309
H	3.911695	1.121227	-1.564365
H	-3.360753	1.898122	-2.293523
H	4.488350	-2.975192	-1.937016

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	1.724818
F2	C20	1.335757
F3	C20	1.332846
F4	C20	1.340609
O5	C11	1.414445
O5	C10	1.388842
N6	C9	1.391893
N6	C17	1.382498
N6	C19	1.377759
N7	C12	1.383788
N7	C9	1.263444
N8	C23	1.373244
N8	C19	1.290991
C9	C10	1.521488
C10	H24	1.097448
C10	H25	1.094577
C11	C13	1.513491
C11	H27	1.099576
C11	H26	1.098256
C12	C14	1.401316
C12	C15	1.393993
C13	C18	1.522058
C13	H28	1.092573
C13	H29	1.092509
C14	C20	1.501253
C14	C16	1.386254
C15	C21	1.382866
C15	H30	1.082445
C16	C22	1.384988
C16	H31	1.080359
C17	C23	1.353780
C17	H32	1.074903
C18	H33	1.090989
C18	H34	1.090761
C18	H35	1.089048
C19	H36	1.076500
C21	C22	1.383900
C21	H37	1.081223
C23	H38	1.077920

Total SCF energy

	Value	Units
Total Energy	-1579.95739058	Eh
Nuclear Repulsion	2152.14938846	Eh
Electronic Energy	-3732.10677904	Eh
One Electron Energy	-6445.96769397	Eh
Two Electron Energy	2713.86091493	Eh
Potential Energy	-3154.90596797	Eh
Kinetic Energy	1574.94857739	Eh
Virial Ratio	2.00318030
Dispersion correction	-0.019048870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.81296	-34.45977	-0.64681
y	15.74748	-14.74623	1.00125
z	4.53923	-4.51201	0.02722
μ [Debye]			3.03062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95739058	Eh
Final Single Point Energy	-1579.97643945
Nuclear Repulsion	2152.14938846	Eh
Dispersion correction	-0.019048870	Eh

Report data

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