triflumizole_E_CONF266_gas

Title:	triflumizole_E_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211726
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_CONF266_gas
Cl	-4.809711	1.498627	0.584844
F	-2.629374	-2.783974	-1.282074
F	-0.591940	-2.192886	-1.635519
F	-1.109868	-3.271881	0.154451
O	2.132990	1.733453	-0.026779
N	2.758058	-1.199067	0.375950
N	0.528851	-0.992189	0.755996
N	4.141422	-2.797700	1.009671
C	1.552744	-0.535297	0.177363
C	1.587777	0.661237	-0.742823
C	2.146466	2.952435	-0.739684
C	-0.711381	-0.379000	0.664571
C	0.795457	3.650356	-0.791107
C	-1.773566	-1.017788	0.014529
C	-0.945571	0.844659	1.288596
C	-3.030450	-0.433267	-0.012480
C	4.030315	-0.777013	0.038805
C	0.885150	4.965880	-1.551983
C	2.903525	-2.430959	0.965680
C	-1.527976	-2.323736	-0.682975
C	-2.201162	1.424134	1.268987
C	-3.240225	0.782063	0.617337
C	4.855585	-1.774219	0.440466
H	0.567520	0.860071	-1.087317
H	2.184642	0.422706	-1.635215
H	2.527207	2.797672	-1.760377
H	2.868475	3.590968	-0.225813
H	0.045918	3.009377	-1.263150
H	0.448316	3.829892	0.229208
H	-0.130880	1.335900	1.803576
H	-3.852488	-0.915988	-0.520960
H	4.232136	0.181844	-0.403027
H	1.197951	4.810229	-2.585630
H	-0.078499	5.472401	-1.576061
H	1.601656	5.647070	-1.090448
H	2.051068	-2.992191	1.311823
H	-2.368936	2.372311	1.760936
H	5.929789	-1.813580	0.358895

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	1.725632
F2	C20	1.335596
F3	C20	1.341874
F4	C20	1.332320
O5	C11	1.412208
O5	C10	1.399865
N6	C9	1.390255
N6	C17	1.382185
N6	C19	1.373499
N7	C12	1.386555
N7	C9	1.261714
N8	C23	1.371691
N8	C19	1.291829
C9	C10	1.509855
C10	H25	1.099776
C10	H24	1.095050
C11	C13	1.521500
C11	H26	1.100332
C11	H27	1.092284
C12	C14	1.399586
C12	C15	1.393411
C13	C18	1.522360
C13	H28	1.093383
C13	H29	1.092604
C14	C20	1.500775
C14	C16	1.386417
C15	C21	1.382998
C15	H30	1.081778
C16	C22	1.384811
C16	H31	1.080425
C17	C23	1.355294
C17	H32	1.074874
C18	H33	1.091099
C18	H35	1.091062
C18	H34	1.088927
C19	H36	1.077719
C21	C22	1.384397
C21	H37	1.081296
C23	H38	1.078015

Total SCF energy

	Value	Units
Total Energy	-1579.95492282	Eh
Nuclear Repulsion	2140.82611743	Eh
Electronic Energy	-3720.78104026	Eh
One Electron Energy	-6423.27912596	Eh
Two Electron Energy	2702.49808571	Eh
Potential Energy	-3154.90844719	Eh
Kinetic Energy	1574.95352436	Eh
Virial Ratio	2.00317558
Dispersion correction	-0.018992597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.66114	-27.66471	-0.00357
y	33.89889	-31.61722	2.28167
z	-4.55731	3.79888	-0.75843
μ [Debye]			6.11156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95492282	Eh
Final Single Point Energy	-1579.97391542
Nuclear Repulsion	2140.82611743	Eh
Dispersion correction	-0.018992597	Eh

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