triaziflam_CONF245_gas

Title:	triaziflam_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371392
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_CONF245_gas
F	3.990863	-3.793321	1.026857
O	-1.750078	1.464589	-0.007989
N	-1.188116	-1.319273	0.132047
N	0.886304	-2.079207	0.777509
N	2.044428	-3.550690	-0.648863
N	-0.078913	-2.706279	-1.290156
N	1.095458	-4.123146	-2.641087
C	-1.365805	-0.476981	1.291015
C	-0.926972	0.953993	1.012176
C	3.034132	-2.900289	1.474701
C	-2.806717	-0.557522	1.778660
C	1.913189	-2.852221	0.453814
C	-0.091900	-2.049999	-0.131137
C	-1.597121	2.743477	-0.409569
C	3.683500	-1.529268	1.589428
C	2.512854	-3.399805	2.812766
C	-2.475518	3.175602	-1.404814
C	-0.650342	3.616272	0.104351
C	-2.413524	4.470316	-1.883228
C	-0.581030	4.928098	-0.369807
C	-1.460934	5.343378	-1.353415
C	1.008044	-3.435008	-1.494647
C	-3.345729	4.936946	-2.963270
C	0.449765	5.864264	0.191733
H	-0.703355	-0.859219	2.068552
H	-1.019200	1.550492	1.929382
H	0.127266	0.961791	0.710024
H	-1.855229	-1.250651	-0.618806
H	-3.513027	-0.225572	1.017489
H	-2.951642	0.073165	2.655944
H	-3.058395	-1.580792	2.053837
H	4.500135	-1.556720	2.311554
H	2.955477	-0.790068	1.917549
H	4.087723	-1.208559	0.628944
H	3.324466	-3.444172	3.539613
H	2.085627	-4.398302	2.717386
H	1.741093	-2.734918	3.194255
H	0.043156	3.302894	0.874435
H	-1.410627	6.362899	-1.718846
H	-3.838334	5.869882	-2.687136
H	-2.806617	5.120936	-3.894162
H	-4.121085	4.201589	-3.173005
H	0.393768	5.912712	1.280097
H	0.322657	6.875970	-0.190627
H	1.904586	-4.688571	-2.815254
H	0.350555	-4.084381	-3.310168
H	-3.209010	2.479725	-1.793716
H	1.459837	5.540385	-0.064971

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	1.383259
O2	C9	1.406751
O2	C14	1.349154
N3	C8	1.443688
N3	C13	1.343472
N3	H28	1.006742
N4	C12	1.325452
N4	C13	1.335430
N5	C12	1.311861
N5	C22	1.342693
N6	C22	1.324514
N6	C13	1.331990
N7	H45	1.002361
N7	C22	1.339963
N7	H46	1.002024
C8	C11	1.523323
C8	H25	1.090646
C8	C9	1.522502
C9	H26	1.097991
C9	H27	1.096711
C10	C12	1.516916
C10	C16	1.520416
C10	C15	1.521361
C11	H30	1.090136
C11	H31	1.089103
C11	H29	1.090159
C14	C17	1.396004
C14	C18	1.386461
C15	H33	1.088162
C15	H32	1.090464
C15	H34	1.090312
C16	H37	1.087761
C16	H36	1.090237
C16	H35	1.090408
C17	H47	1.083282
C17	C19	1.381668
C18	C20	1.396609
C18	H38	1.082670
C19	C23	1.501080
C19	C21	1.396555
C20	C21	1.383536
C20	C24	1.501423
C21	H39	1.084202
C23	H41	1.091354
C23	H40	1.090541
C23	H42	1.088998
C24	H48	1.091348
C24	H44	1.088992
C24	H43	1.090880

Total SCF energy

	Value	Units
Total Energy	-1111.26393888	Eh
Nuclear Repulsion	2043.94292396	Eh
Electronic Energy	-3155.20686284	Eh
One Electron Energy	-5573.93443317	Eh
Two Electron Energy	2418.72757033	Eh
Potential Energy	-2217.77416018	Eh
Kinetic Energy	1106.51022130	Eh
Virial Ratio	2.00429614
Dispersion correction	-0.020273910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86290	9.11700	-0.74590
y	23.16676	-22.55949	0.60727
z	6.35063	-6.38390	-0.03327
μ [Debye]			2.44628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26393888	Eh
Final Single Point Energy	-1111.28421279
Nuclear Repulsion	2043.94292396	Eh
Dispersion correction	-0.020273910	Eh

Report data

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