triflumizole_E_CONF102_gas

Title:	triflumizole_E_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211800
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_CONF102_gas
Cl	-5.357915	1.032731	0.794563
F	-0.271293	-0.651160	-2.016537
F	-0.887962	-2.518330	-1.140060
F	-2.220525	-1.448758	-2.439273
O	2.267763	2.080893	0.157121
N	2.517477	-0.656567	0.922694
N	0.257456	-0.756743	0.823928
N	3.958130	-2.324429	0.770921
C	1.280081	-0.019067	0.903424
C	1.295624	1.500312	0.960705
C	2.033671	1.932563	-1.230111
C	-1.041701	-0.283086	0.805489
C	3.146256	2.614368	-1.996448
C	-1.868929	-0.556088	-0.292468
C	-1.592707	0.374074	1.904335
C	-3.191402	-0.141490	-0.293039
C	3.749864	-0.151709	1.298896
C	4.518560	2.004186	-1.749259
C	2.722373	-1.982925	0.620100
C	-1.311135	-1.298809	-1.472389
C	-2.915264	0.778581	1.909847
C	-3.709086	0.525613	0.804932
C	4.608264	-1.195261	1.202352
H	1.495372	1.815442	1.989998
H	0.289448	1.859317	0.708426
H	1.061641	2.371827	-1.493940
H	1.994345	0.871033	-1.509140
H	2.895900	2.544120	-3.057866
H	3.154786	3.680097	-1.754571
H	-0.977615	0.547279	2.778065
H	-3.830015	-0.337142	-1.142179
H	3.907815	0.871701	1.583700
H	4.520429	0.933257	-1.957697
H	5.269862	2.466718	-2.388992
H	4.838499	2.136385	-0.717047
H	1.914507	-2.614115	0.287694
H	-3.325074	1.286339	2.771947
H	5.664804	-1.199434	1.416287

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	1.725084
F2	C20	1.340454
F3	C20	1.332948
F4	C20	1.335792
O5	C11	1.414643
O5	C10	1.388480
N6	C9	1.392094
N6	C17	1.383903
N6	C19	1.375780
N7	C12	1.382932
N7	C9	1.263427
N8	C23	1.372526
N8	C19	1.290917
C9	C10	1.520538
C10	H25	1.097688
C10	H24	1.094829
C11	C13	1.513267
C11	H26	1.098818
C11	H27	1.098294
C12	C14	1.401551
C12	C15	1.393890
C13	C18	1.522052
C13	H29	1.092866
C13	H28	1.092804
C14	C20	1.501660
C14	C16	1.385939
C15	C21	1.383045
C15	H30	1.082470
C16	C22	1.385122
C16	H31	1.080345
C17	C23	1.354685
C17	H32	1.073979
C18	H33	1.091026
C18	H34	1.089793
C18	H35	1.088714
C19	H36	1.077749
C21	C22	1.383829
C21	H37	1.081193
C23	H38	1.077990

Total SCF energy

	Value	Units
Total Energy	-1579.95628374	Eh
Nuclear Repulsion	2160.75035344	Eh
Electronic Energy	-3740.70663718	Eh
One Electron Energy	-6463.21256190	Eh
Two Electron Energy	2722.50592472	Eh
Potential Energy	-3154.90895997	Eh
Kinetic Energy	1574.95267623	Eh
Virial Ratio	2.00317699
Dispersion correction	-0.019968103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.53180	-37.83173	-0.29993
y	19.17309	-17.45996	1.71313
z	1.86966	-1.32635	0.54332
μ [Debye]			4.63135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95628374	Eh
Final Single Point Energy	-1579.97625184
Nuclear Repulsion	2160.75035344	Eh
Dispersion correction	-0.019968103	Eh

Report data

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