triaziflam_CONF252_gas

Title:	triaziflam_CONF252_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371390
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_CONF252_gas
F	2.480916	-5.165183	1.980993
O	-1.491574	1.843219	-0.052880
N	-0.161497	-0.621608	-0.114298
N	1.226587	-2.174385	0.859205
N	1.885241	-4.048593	-0.398715
N	0.424715	-2.442915	-1.352244
N	1.101506	-4.277725	-2.530482
C	-0.301056	0.146692	1.102585
C	-0.362979	1.624127	0.760836
C	2.737062	-3.803974	1.844904
C	-1.485858	-0.317835	1.944358
C	1.878439	-3.309554	0.691555
C	0.513480	-1.779234	-0.203904
C	-1.742098	3.089873	-0.509765
C	4.203631	-3.638357	1.478581
C	2.402839	-3.132979	3.162370
C	-2.847562	3.218484	-1.351778
C	-0.982168	4.203324	-0.188230
C	-3.193868	4.451699	-1.870575
C	-1.325083	5.454881	-0.704442
C	-2.423377	5.568152	-1.537567
C	1.131986	-3.565271	-1.394085
C	-4.373692	4.598387	-2.786642
C	-0.493694	6.652719	-0.347186
H	0.612209	-0.001838	1.680714
H	-0.429194	2.206223	1.688366
H	0.554605	1.921725	0.239045
H	-0.764450	-0.402553	-0.890960
H	-1.357616	-1.363742	2.220262
H	-2.426958	-0.217385	1.404966
H	-1.561057	0.263245	2.864702
H	4.432297	-4.171450	0.556765
H	4.841140	-4.025713	2.274248
H	4.446063	-2.585022	1.334804
H	2.610329	-2.066133	3.119782
H	3.006688	-3.569542	3.958297
H	1.351192	-3.255983	3.418011
H	-0.121043	4.128073	0.463347
H	-2.691382	6.539194	-1.938614
H	-5.070607	5.351958	-2.417640
H	-4.060100	4.911207	-3.783862
H	-4.922415	3.663720	-2.892302
H	0.532115	6.543055	-0.702962
H	-0.446899	6.795447	0.733443
H	1.565843	-5.165398	-2.565334
H	0.505038	-3.991838	-3.283337
H	-3.430477	2.337098	-1.590281
H	-0.896754	7.565660	-0.782804

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	1.391769
O2	C9	1.408496
O2	C14	1.351167
N3	C13	1.343027
N3	C8	1.445879
N3	H28	1.007344
N4	C12	1.319707
N4	C13	1.339726
N5	C12	1.317161
N5	C22	1.338564
N6	C13	1.329299
N6	C22	1.327278
N7	C22	1.341610
N7	H46	1.002146
N7	H45	1.002391
C8	C11	1.525819
C8	C9	1.517709
C8	H25	1.091030
C9	H26	1.097056
C9	H27	1.096718
C10	C12	1.520493
C10	C15	1.520673
C10	C16	1.515802
C11	H29	1.089261
C11	H31	1.091028
C11	H30	1.089359
C14	C17	1.395556
C14	C18	1.385876
C15	H32	1.089138
C15	H33	1.090664
C15	H34	1.090394
C16	H35	1.087670
C16	H37	1.089240
C16	H36	1.090285
C17	H47	1.083289
C17	C19	1.381990
C18	C20	1.396589
C18	H38	1.082475
C19	C21	1.396788
C19	C23	1.500893
C20	C21	1.383177
C20	C24	1.501218
C21	H39	1.084245
C23	H42	1.088974
C23	H41	1.091166
C23	H40	1.090744
C24	H48	1.088890
C24	H44	1.091018
C24	H43	1.091278

Total SCF energy

	Value	Units
Total Energy	-1111.26374538	Eh
Nuclear Repulsion	2013.36972111	Eh
Electronic Energy	-3124.63346648	Eh
One Electron Energy	-5512.71414114	Eh
Two Electron Energy	2388.08067466	Eh
Potential Energy	-2217.76777490	Eh
Kinetic Energy	1106.50402952	Eh
Virial Ratio	2.00430158
Dispersion correction	-0.020128760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92882	5.78506	-0.14376
y	25.03989	-23.91306	1.12683
z	3.35914	-3.80103	-0.44189
μ [Debye]			3.09816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26374538	Eh
Final Single Point Energy	-1111.28387414
Nuclear Repulsion	2013.36972111	Eh
Dispersion correction	-0.020128760	Eh

Report data

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