triflumizole_E_CONF359_gas

Title:	triflumizole_E_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/432952
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF359_gas
Cl	-5.247638	0.992411	0.776617
F	0.089941	0.056934	-1.847602
F	-0.608951	-1.975887	-1.747072
F	-1.790170	-0.481095	-2.740193
O	2.234378	1.488733	-0.058638
N	2.514582	-1.135844	0.974180
N	0.248663	-1.141856	0.865271
N	3.881847	-2.870451	1.014504
C	1.304916	-0.452886	0.915395
C	1.375550	1.055193	0.946425
C	2.264977	2.890069	-0.205307
C	-1.021745	-0.587413	0.819895
C	3.171040	3.244912	-1.365586
C	-1.695936	-0.391557	-0.391589
C	-1.688929	-0.298459	2.008414
C	-2.995048	0.096025	-0.397403
C	3.780629	-0.637958	1.226801
C	2.688576	2.696122	-2.700871
C	2.655392	-2.498903	0.858969
C	-1.001797	-0.703923	-1.685278
C	-2.982749	0.188387	2.003170
C	-3.631963	0.386377	0.796303
C	4.593428	-1.720802	1.250395
H	1.715293	1.374913	1.945818
H	0.362770	1.456255	0.819052
H	2.625136	3.364976	0.719296
H	1.250627	3.274479	-0.388972
H	3.234471	4.335189	-1.410226
H	4.182370	2.888639	-1.153775
H	-1.183454	-0.475886	2.948454
H	-3.519128	0.253640	-1.328907
H	3.990103	0.408776	1.342744
H	3.357947	2.994710	-3.507095
H	2.641583	1.608664	-2.694043
H	1.692900	3.070007	-2.944998
H	1.810646	-3.136118	0.655795
H	-3.483959	0.409450	2.935365
H	5.658135	-1.741048	1.417901

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	1.725709
F2	C20	1.340576
F3	C20	1.332681
F4	C20	1.335676
O5	C11	1.409323
O5	C10	1.391292
N6	C17	1.383685
N6	C19	1.375148
N6	C9	1.390388
N7	C12	1.386868
N7	C9	1.262087
N8	C19	1.290903
N8	C23	1.372474
C9	C10	1.510051
C10	H25	1.096721
C10	H24	1.102920
C11	C13	1.514302
C11	H26	1.100064
C11	H27	1.100186
C12	C15	1.393272
C12	C14	1.400209
C13	H29	1.092970
C13	H28	1.093033
C13	C18	1.522146
C14	C20	1.501011
C14	C16	1.387610
C15	H30	1.081971
C15	C21	1.382395
C16	C22	1.383799
C16	H31	1.080371
C17	C23	1.354160
C17	H32	1.073766
C18	H35	1.091219
C18	H34	1.088494
C18	H33	1.089591
C19	H36	1.077459
C21	C22	1.384632
C21	H37	1.081234
C23	H38	1.077993

Total SCF energy

	Value	Units
Total Energy	-1579.95512468	Eh
Nuclear Repulsion	2160.57710396	Eh
Electronic Energy	-3740.53222864	Eh
One Electron Energy	-6463.05988471	Eh
Two Electron Energy	2722.52765607	Eh
Potential Energy	-3154.90568002	Eh
Kinetic Energy	1574.95055533	Eh
Virial Ratio	2.00317760
Dispersion correction	-0.018621102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.93015	-32.08424	-0.15410
y	19.70821	-17.72519	1.98302
z	4.39480	-3.50768	0.88711
μ [Debye]			5.53568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95512468	Eh
Final Single Point Energy	-1579.97374578
Nuclear Repulsion	2160.57710396	Eh
Dispersion correction	-0.018621102	Eh

Report data

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