triaziflam_CONF76_gas

Title:	triaziflam_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371373
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF76_gas
F	2.058466	-0.482455	1.927548
O	-2.383949	1.408286	-1.288506
N	-1.746840	-2.117825	-0.416476
N	0.415609	-1.647944	0.197218
N	2.041960	-3.332793	-0.018639
N	-0.197040	-3.769594	-0.659921
N	1.434254	-5.347706	-0.905988
C	-2.218315	-0.771620	-0.165580
C	-1.898456	0.094213	-1.390212
C	2.678394	-1.173007	0.886546
C	-3.706058	-0.801965	0.142859
C	1.639102	-2.127432	0.325166
C	-0.472368	-2.519543	-0.290560
C	-1.656376	2.363114	-0.661152
C	3.884526	-1.887368	1.462680
C	3.068416	-0.168968	-0.186752
C	-0.481260	2.127502	0.046770
C	-2.164208	3.654319	-0.762412
C	0.189897	3.193891	0.641517
C	-1.507207	4.719450	-0.165988
C	-0.329166	4.477397	0.532092
C	1.072927	-4.115924	-0.517765
C	1.477528	2.959418	1.376703
C	-2.057293	6.111004	-0.293715
H	-1.681853	-0.389011	0.704409
H	-0.820845	0.075674	-1.585485
H	-2.396210	-0.339028	-2.262396
H	-2.375656	-2.786019	-0.830492
H	-3.905299	-1.419465	1.018350
H	-4.282020	-1.201145	-0.696208
H	-4.077794	0.199696	0.346430
H	4.411003	-2.444173	0.691027
H	3.593538	-2.592945	2.240105
H	4.571353	-1.159317	1.894217
H	2.196476	0.365312	-0.563737
H	3.546073	-0.676430	-1.025160
H	3.773874	0.560915	0.212321
H	-3.083285	3.813273	-1.314219
H	0.190844	5.303333	1.004384
H	1.594984	3.655470	2.207043
H	1.541901	1.948233	1.771572
H	2.333295	3.103344	0.712833
H	-3.124621	6.141272	-0.072524
H	-1.926755	6.494298	-1.307378
H	2.370279	-5.662958	-0.735399
H	0.736182	-5.997265	-1.214890
H	-0.081808	1.126666	0.169881
H	-1.558761	6.802617	0.384156

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.394582
O2	C14	1.354486
O2	C9	1.404577
N3	C8	1.448277
N3	C13	1.342204
N3	H28	1.006629
N4	C12	1.320309
N4	C13	1.336456
N5	C22	1.342180
N5	C12	1.316583
N6	C13	1.332239
N6	C22	1.323997
N7	H45	1.002311
N7	C22	1.341104
N7	H46	1.002323
C8	H25	1.091358
C8	C11	1.519682
C8	C9	1.533525
C9	H26	1.095318
C9	H27	1.093692
C10	C12	1.518619
C10	C15	1.515585
C10	C16	1.520585
C11	H31	1.087637
C11	H29	1.089719
C11	H30	1.093211
C14	C18	1.391171
C14	C17	1.391964
C15	H34	1.089960
C15	H33	1.089451
C15	H32	1.087501
C16	H37	1.090715
C16	H36	1.090230
C16	H35	1.089886
C17	H47	1.084616
C17	C19	1.393327
C18	H38	1.083725
C18	C20	1.386317
C19	C23	1.501156
C19	C21	1.388808
C20	C24	1.501776
C20	C21	1.390570
C21	H39	1.084270
C23	H42	1.092600
C23	H41	1.087456
C23	H40	1.089839
C24	H48	1.089207
C24	H43	1.090427
C24	H44	1.091543

Total SCF energy

	Value	Units
Total Energy	-1111.26302021	Eh
Nuclear Repulsion	2139.31440902	Eh
Electronic Energy	-3250.57742923	Eh
One Electron Energy	-5764.94025260	Eh
Two Electron Energy	2514.36282337	Eh
Potential Energy	-2217.76210131	Eh
Kinetic Energy	1106.49908110	Eh
Virial Ratio	2.00430542
Dispersion correction	-0.023873795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48380	0.64156	0.15776
y	14.69866	-15.96702	-1.26836
z	-0.45156	-0.13739	-0.58896
μ [Debye]			3.57707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26302021	Eh
Final Single Point Energy	-1111.286894
Nuclear Repulsion	2139.31440902	Eh
Dispersion correction	-0.023873795	Eh

Report data

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