triflumizole_E_CONF150_gas

Title:	triflumizole_E_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211788
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_CONF150_gas
Cl	-4.996858	1.699646	-0.179121
F	-0.363196	-1.728248	1.576857
F	-2.410236	-2.383953	1.605120
F	-1.125395	-2.956889	-0.017700
O	2.226353	1.778317	0.015157
N	2.553279	-0.966294	-0.916643
N	0.306208	-0.705997	-1.102595
N	4.692464	-1.509552	-1.008823
C	1.372586	-0.339529	-0.537161
C	1.490679	0.711333	0.540291
C	2.275059	2.916176	0.847093
C	-0.922434	-0.121838	-0.830648
C	3.156687	2.759511	2.076985
C	-1.833042	-0.713821	0.051944
C	-1.300534	1.037483	-1.503905
C	-3.084903	-0.148369	0.249535
C	2.661748	-1.984067	-1.843923
C	3.223105	4.055178	2.873676
C	3.826477	-0.730064	-0.453579
C	-1.437395	-1.952931	0.799260
C	-2.547410	1.601147	-1.307807
C	-3.436929	1.004350	-0.429869
C	3.978874	-2.297179	-1.878714
H	1.961002	0.260579	1.425291
H	0.485327	1.027042	0.842672
H	1.259535	3.208703	1.153194
H	2.663230	3.721301	0.219522
H	2.780019	1.961719	2.723645
H	4.161451	2.462869	1.764309
H	-0.604525	1.489471	-2.197639
H	-3.790713	-0.597444	0.933210
H	1.802342	-2.372413	-2.359220
H	3.636156	4.869737	2.276997
H	2.234614	4.365396	3.216097
H	3.853457	3.942711	3.754498
H	4.051241	0.034686	0.271151
H	-2.825619	2.502115	-1.836842
H	4.462818	-3.049612	-2.479984

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	1.726178
F2	C20	1.345007
F3	C20	1.334770
F4	C20	1.331428
O5	C11	1.410395
O5	C10	1.398369
N6	C9	1.389560
N6	C17	1.381114
N6	C19	1.375233
N7	C12	1.387357
N7	C9	1.261418
N8	C23	1.373418
N8	C19	1.290671
C9	C10	1.509689
C10	H24	1.098912
C10	H25	1.096284
C11	C13	1.521330
C11	H26	1.100254
C11	H27	1.092130
C12	C14	1.399507
C12	C15	1.392932
C13	C18	1.522459
C13	H28	1.093856
C13	H29	1.093304
C14	C20	1.500137
C14	C16	1.387780
C15	C21	1.382343
C15	H30	1.081660
C16	C22	1.383573
C16	H31	1.080392
C17	C23	1.354279
C17	H32	1.074673
C18	H34	1.091147
C18	H33	1.090937
C18	H35	1.088963
C19	H36	1.077309
C21	C22	1.384986
C21	H37	1.081213
C23	H38	1.077907

Total SCF energy

	Value	Units
Total Energy	-1579.95613785	Eh
Nuclear Repulsion	2129.45598554	Eh
Electronic Energy	-3709.41212339	Eh
One Electron Energy	-6400.55891523	Eh
Two Electron Energy	2691.14679184	Eh
Potential Energy	-3154.90732700	Eh
Kinetic Energy	1574.95118915	Eh
Virial Ratio	2.00317784
Dispersion correction	-0.018234879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.74495	-35.08366	-0.33871
y	26.53023	-25.04728	1.48295
z	6.24879	-5.78065	0.46814
μ [Debye]			4.04539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95613785	Eh
Final Single Point Energy	-1579.97437273
Nuclear Repulsion	2129.45598554	Eh
Dispersion correction	-0.018234879	Eh

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