triaziflam_CONF153_gas

Title:	triaziflam_CONF153_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371419
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_CONF153_gas
F	1.938326	-2.210620	3.057296
O	-1.940061	1.249608	-0.386191
N	-1.116762	-1.460207	-0.450243
N	0.706103	-2.112313	0.786336
N	2.515728	-3.125402	-0.325786
N	0.634485	-2.395519	-1.566403
N	2.422849	-3.371581	-2.594629
C	-1.788756	-0.858307	0.679688
C	-1.464675	0.625599	0.782906
C	2.619935	-2.895160	2.064647
C	-3.285241	-1.128506	0.599746
C	1.891226	-2.682113	0.751129
C	0.111421	-2.000079	-0.408600
C	-1.757194	2.574332	-0.557626
C	2.594219	-4.376031	2.412470
C	4.034574	-2.345471	2.000103
C	-1.125161	3.401547	0.357822
C	-2.255431	3.105818	-1.748940
C	-0.988775	4.765155	0.087523
C	-2.126011	4.452963	-2.025837
C	-1.488520	5.277732	-1.096194
C	1.835463	-2.948280	-1.464847
C	-0.306047	5.651532	1.088433
C	-2.659244	5.030693	-3.304321
H	-1.386160	-1.327396	1.578021
H	-1.941359	1.047846	1.677266
H	-0.380941	0.754013	0.888731
H	-1.488359	-1.295451	-1.371507
H	-3.798260	-0.695028	1.458463
H	-3.478143	-2.200606	0.599388
H	-3.730878	-0.700826	-0.298638
H	3.103043	-4.956027	1.644800
H	1.568527	-4.737610	2.491684
H	3.092644	-4.550420	3.366684
H	4.540652	-2.497716	2.953824
H	4.029512	-1.277071	1.783378
H	4.603123	-2.846070	1.220181
H	-2.745373	2.443616	-2.452458
H	-1.383612	6.336183	-1.306557
H	0.706289	5.304739	1.300772
H	-0.234870	6.678136	0.732179
H	-0.846534	5.668576	2.036317
H	-3.402119	5.805210	-3.107929
H	-3.131269	4.270115	-3.924566
H	3.349427	-3.751094	-2.559143
H	1.974212	-3.220191	-3.477627
H	-0.729559	3.011250	1.286984
H	-1.863475	5.489591	-3.892883

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	1.385113
O2	C14	1.348230
O2	C9	1.407894
N3	H28	1.006954
N3	C8	1.445892
N3	C13	1.342248
N4	C12	1.315457
N4	C13	1.339446
N5	C12	1.321459
N5	C22	1.338504
N6	C13	1.330593
N6	C22	1.325974
N7	H45	1.001916
N7	C22	1.341869
N7	H46	1.001938
C8	C11	1.522782
C8	C9	1.522386
C8	H25	1.090472
C9	H26	1.097907
C9	H27	1.096434
C10	C12	1.517147
C10	C15	1.521388
C10	C16	1.519055
C11	H29	1.090177
C11	H31	1.090228
C11	H30	1.089316
C14	C18	1.396405
C14	C17	1.386288
C15	H33	1.090440
C15	H34	1.090579
C15	H32	1.088400
C16	H36	1.090172
C16	H35	1.090356
C16	H37	1.087256
C17	H47	1.082670
C17	C19	1.396814
C18	C20	1.381384
C18	H38	1.083278
C19	C21	1.383353
C19	C23	1.501200
C20	C24	1.500877
C20	C21	1.396737
C21	H39	1.084240
C23	H40	1.090953
C23	H41	1.088990
C23	H42	1.091284
C24	H48	1.090982
C24	H43	1.091013
C24	H44	1.089032

Total SCF energy

	Value	Units
Total Energy	-1111.26482208	Eh
Nuclear Repulsion	2048.51590946	Eh
Electronic Energy	-3159.78073154	Eh
One Electron Energy	-5583.36985272	Eh
Two Electron Energy	2423.58912118	Eh
Potential Energy	-2217.77659094	Eh
Kinetic Energy	1106.51176885	Eh
Virial Ratio	2.00429553
Dispersion correction	-0.020024429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.18291	5.36971	0.18679
y	13.68807	-13.81282	-0.12474
z	-0.33356	-0.39973	-0.73329
μ [Debye]			1.94936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26482208	Eh
Final Single Point Energy	-1111.28484651
Nuclear Repulsion	2048.51590946	Eh
Dispersion correction	-0.020024429	Eh

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