triaziflam_CONF152_gas

Title:	triaziflam_CONF152_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371420
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_CONF152_gas
F	1.937198	-2.253145	3.075170
O	-1.940940	1.263697	-0.385187
N	-1.093926	-1.440969	-0.441581
N	0.719507	-2.115780	0.797785
N	2.522545	-3.140713	-0.314207
N	0.651464	-2.387666	-1.556206
N	2.436700	-3.368076	-2.585161
C	-1.766442	-0.838995	0.687918
C	-1.452156	0.647788	0.782832
C	2.621933	-2.926023	2.076870
C	-3.261456	-1.119621	0.613958
C	1.898883	-2.697244	0.763200
C	0.128813	-1.992870	-0.398044
C	-1.763944	2.588243	-0.565774
C	2.596227	-4.410801	2.407092
C	4.036667	-2.375218	2.022932
C	-1.119202	3.421147	0.335551
C	-2.282659	3.112721	-1.751330
C	-0.989627	4.783584	0.056010
C	-2.161177	4.458919	-2.036550
C	-1.509806	5.289380	-1.121814
C	1.847634	-2.950639	-1.454348
C	-0.288826	5.675646	1.039354
C	-2.721443	5.030463	-3.306307
H	-1.357092	-1.301402	1.586514
H	-1.924805	1.070857	1.678819
H	-0.368610	0.783452	0.879806
H	-1.461701	-1.271334	-1.363404
H	-3.447341	-2.192716	0.622858
H	-3.711373	-0.702848	-0.287136
H	-3.776017	-0.682460	1.469309
H	1.571032	-4.774790	2.475309
H	3.088894	-4.595587	3.362144
H	3.110757	-4.980768	1.636220
H	4.032248	-1.304161	1.819538
H	4.606889	-2.866048	1.238075
H	4.540491	-2.539584	2.975719
H	-2.782622	2.445992	-2.443485
H	-1.410398	6.346996	-1.339160
H	-0.249912	6.706057	0.689154
H	-0.794777	5.675179	2.006178
H	0.737079	5.346989	1.212149
H	-3.168032	4.260000	-3.933159
H	-1.946765	5.526010	-3.893098
H	3.343843	-3.791173	-2.545950
H	1.976003	-3.241367	-3.465859
H	-0.708051	3.036518	1.260371
H	-3.492198	5.774010	-3.097423

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	1.385002
O2	C14	1.348466
O2	C9	1.408021
N3	H28	1.006872
N3	C8	1.445828
N3	C13	1.342230
N4	C12	1.315380
N4	C13	1.339415
N5	C12	1.321524
N5	C22	1.338490
N6	C13	1.330551
N6	C22	1.325947
N7	H45	1.001727
N7	C22	1.341637
N7	H46	1.001961
C8	C9	1.522599
C8	H25	1.090350
C8	C11	1.522921
C9	H26	1.097806
C9	H27	1.096303
C10	C12	1.516862
C10	C15	1.521274
C10	C16	1.519134
C11	H29	1.089112
C11	H30	1.089998
C11	H31	1.089728
C14	C18	1.396311
C14	C17	1.386293
C15	H32	1.090030
C15	H33	1.090409
C15	H34	1.088047
C16	H35	1.090207
C16	H37	1.090256
C16	H36	1.087229
C17	H47	1.082717
C17	C19	1.396842
C18	C20	1.381433
C18	H38	1.083314
C19	C21	1.383360
C19	C23	1.501287
C20	C24	1.500947
C20	C21	1.396672
C21	H39	1.084284
C23	H42	1.091034
C23	H40	1.088991
C23	H41	1.091208
C24	H44	1.090879
C24	H48	1.091127
C24	H43	1.089036

Total SCF energy

	Value	Units
Total Energy	-1111.26481949	Eh
Nuclear Repulsion	2046.84481927	Eh
Electronic Energy	-3158.10963876	Eh
One Electron Energy	-5580.02612272	Eh
Two Electron Energy	2421.91648397	Eh
Potential Energy	-2217.77929092	Eh
Kinetic Energy	1106.51447144	Eh
Virial Ratio	2.00429307
Dispersion correction	-0.020005063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24078	5.41756	0.17678
y	13.69704	-13.84322	-0.14618
z	-0.44091	-0.29784	-0.73875
μ [Debye]			1.96618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26481949	Eh
Final Single Point Energy	-1111.28482455
Nuclear Repulsion	2046.84481927	Eh
Dispersion correction	-0.020005063	Eh

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