triaziflam_CONF323_gas

Title:	triaziflam_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371379
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_CONF323_gas
F	3.998482	-2.786106	0.668936
O	-1.846145	1.418668	0.633035
N	-1.639028	-2.037183	-0.497699
N	0.550278	-2.064314	0.194751
N	1.996098	-3.704681	-0.674110
N	-0.274002	-3.642098	-1.365244
N	1.174258	-5.212767	-2.172756
C	-2.006837	-0.931148	0.359746
C	-1.526027	0.378767	-0.258443
C	2.838321	-2.077966	0.927704
C	-3.510910	-0.950857	0.581537
C	1.725044	-2.668528	0.083791
C	-0.416960	-2.595151	-0.555178
C	-1.482992	2.681848	0.328946
C	3.075825	-0.625005	0.545510
C	2.508587	-2.231021	2.404968
C	-1.845141	3.658250	1.258459
C	-0.792310	3.041125	-0.818989
C	-1.517914	4.984451	1.047748
C	-0.458775	4.378496	-1.042586
C	-0.822335	5.335028	-0.111206
C	0.948770	-4.153832	-1.383285
C	-1.882788	6.035536	2.055406
C	0.276288	4.758028	-2.295836
H	-1.497916	-1.058262	1.318235
H	-0.444809	0.319896	-0.423793
H	-2.012348	0.529233	-1.232227
H	-2.339850	-2.457652	-1.084481
H	-4.052832	-0.839949	-0.361154
H	-3.816942	-0.136046	1.233310
H	-3.821124	-1.887422	1.045201
H	2.181580	-0.030924	0.723183
H	3.343161	-0.536477	-0.508084
H	3.889999	-0.208508	1.139356
H	1.583170	-1.710840	2.644462
H	3.309327	-1.812392	3.015388
H	2.390141	-3.281966	2.671467
H	-0.502286	2.301261	-1.554144
H	-0.563396	6.373738	-0.283482
H	-0.998345	6.392873	2.586072
H	-2.343399	6.901580	1.579003
H	-2.580589	5.656161	2.800531
H	1.157298	4.133118	-2.446535
H	0.607357	5.795173	-2.268105
H	2.088034	-5.624367	-2.193858
H	0.429456	-5.602938	-2.717828
H	-2.384425	3.358116	2.148742
H	-0.357749	4.639730	-3.176455

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	1.383617
O2	C14	1.349064
O2	C9	1.406628
N3	C8	1.447000
N3	H28	1.006111
N3	C13	1.344650
N4	C13	1.334066
N4	C12	1.325693
N5	C12	1.312058
N5	C22	1.342223
N6	C22	1.325658
N6	C13	1.331444
N7	C22	1.339945
N7	H45	1.002420
N7	H46	1.002031
C8	C11	1.520465
C8	H25	1.092639
C8	C9	1.526176
C9	H26	1.095372
C9	H27	1.098819
C10	C15	1.521044
C10	C16	1.521335
C10	C12	1.516687
C11	H30	1.087373
C11	H31	1.090124
C11	H29	1.092999
C14	C17	1.395889
C14	C18	1.387039
C15	H34	1.090414
C15	H32	1.088198
C15	H33	1.090581
C16	H37	1.090659
C16	H35	1.088275
C16	H36	1.090434
C17	H47	1.083287
C17	C19	1.382131
C18	C20	1.396353
C18	H38	1.082574
C19	C21	1.396391
C19	C23	1.501095
C20	C21	1.383690
C20	C24	1.501665
C21	H39	1.084273
C23	H41	1.090484
C23	H40	1.091575
C23	H42	1.089065
C24	H44	1.089057
C24	H48	1.091553
C24	H43	1.090597

Total SCF energy

	Value	Units
Total Energy	-1111.26357850	Eh
Nuclear Repulsion	2058.38298624	Eh
Electronic Energy	-3169.64656474	Eh
One Electron Energy	-5602.80004803	Eh
Two Electron Energy	2433.15348330	Eh
Potential Energy	-2217.76048875	Eh
Kinetic Energy	1106.49691025	Eh
Virial Ratio	2.00430789
Dispersion correction	-0.020511241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.44564	9.48194	-0.96369
y	23.30742	-23.40109	-0.09367
z	3.61106	-4.13162	-0.52056
μ [Debye]			2.79420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2635785	Eh
Final Single Point Energy	-1111.28408974
Nuclear Repulsion	2058.38298624	Eh
Dispersion correction	-0.020511241	Eh

Report data

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