triflumizole_E_CONF192_gas

Title:	triflumizole_E_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211760
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_CONF192_gas
Cl	-5.287915	1.048869	-0.771982
F	-0.317227	-1.347699	1.692380
F	-2.269441	-2.240597	1.780054
F	-0.857189	-2.903880	0.305830
O	2.234087	1.851764	0.547306
N	2.603428	-0.529724	-1.027273
N	0.343768	-0.669694	-1.046531
N	4.777300	-0.788906	-1.326197
C	1.355841	0.064814	-0.864573
C	1.341983	1.533255	-0.468467
C	1.920190	1.273607	1.800517
C	-0.962168	-0.222454	-0.957769
C	2.816175	1.879640	2.858866
C	-1.832970	-0.787572	-0.016352
C	-1.473168	0.712969	-1.856179
C	-3.158618	-0.386923	0.040276
C	2.816411	-1.879958	-1.234764
C	2.625862	3.379374	3.032843
C	3.841576	0.070260	-1.097106
C	-1.317961	-1.825284	0.938983
C	-2.798164	1.106102	-1.807702
C	-3.635885	0.559227	-0.851616
C	4.152694	-2.009182	-1.408412
H	0.312319	1.799612	-0.199553
H	1.612465	2.140614	-1.338037
H	2.058834	0.185472	1.771619
H	0.864776	1.459599	2.046643
H	2.601297	1.365588	3.798887
H	3.858302	1.654601	2.620594
H	-0.822894	1.120769	-2.619456
H	-3.830712	-0.808295	0.773616
H	2.005729	-2.585683	-1.229121
H	3.251825	3.759452	3.839601
H	2.887141	3.924556	2.127467
H	1.591034	3.620541	3.280492
H	3.988537	1.128549	-0.964445
H	-3.175308	1.834030	-2.512606
H	4.710409	-2.914127	-1.587218

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	1.724904
F2	C20	1.340583
F3	C20	1.336114
F4	C20	1.332878
O5	C11	1.415392
O5	C10	1.388918
N6	C9	1.391553
N6	C17	1.382587
N6	C19	1.377631
N7	C12	1.383247
N7	C9	1.263686
N8	C23	1.373305
N8	C19	1.290825
C9	C10	1.520990
C10	H24	1.097027
C10	H25	1.094622
C11	C13	1.513330
C11	H27	1.099577
C11	H26	1.097313
C12	C14	1.401399
C12	C15	1.394015
C13	C18	1.521739
C13	H28	1.092731
C13	H29	1.092449
C14	C20	1.501581
C14	C16	1.386026
C15	C21	1.382938
C15	H30	1.082474
C16	C22	1.385083
C16	H31	1.080302
C17	C23	1.353700
C17	H32	1.074842
C18	H35	1.091036
C18	H33	1.089563
C18	H34	1.088667
C19	H36	1.076649
C21	C22	1.383817
C21	H37	1.081206
C23	H38	1.077935

Total SCF energy

	Value	Units
Total Energy	-1579.95747982	Eh
Nuclear Repulsion	2151.25096829	Eh
Electronic Energy	-3731.20844811	Eh
One Electron Energy	-6444.17515198	Eh
Two Electron Energy	2712.96670387	Eh
Potential Energy	-3154.91160718	Eh
Kinetic Energy	1574.95412736	Eh
Virial Ratio	2.00317682
Dispersion correction	-0.019138053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.45714	-32.16112	-0.70398
y	21.93458	-20.91729	1.01729
z	6.93735	-6.98412	-0.04676
μ [Debye]			3.14675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95747982	Eh
Final Single Point Energy	-1579.97661787
Nuclear Repulsion	2151.25096829	Eh
Dispersion correction	-0.019138053	Eh

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