triaziflam_CONF74_gas

Title:	triaziflam_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371374
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_CONF74_gas
F	2.456302	-0.629512	1.281975
O	-2.737967	1.511674	-0.351975
N	-1.789186	-2.049252	-0.317867
N	0.464851	-1.633990	-0.129517
N	1.973640	-3.202958	-1.022875
N	-0.357847	-3.569401	-1.221914
N	1.149471	-5.021096	-2.133705
C	-2.186360	-0.795786	0.286742
C	-2.309680	0.258643	-0.820049
C	2.842667	-1.242207	0.094200
C	-3.486411	-0.980509	1.051491
C	1.677046	-2.096782	-0.370984
C	-0.523610	-2.423085	-0.564467
C	-1.840713	2.396298	0.145432
C	4.087249	-2.058320	0.383304
C	3.096255	-0.158346	-0.942860
C	-2.358499	3.655507	0.450326
C	-0.494166	2.128941	0.351777
C	-1.539920	4.649740	0.953850
C	0.341427	3.131026	0.849890
C	-0.186000	4.376712	1.146413
C	0.906095	-3.900266	-1.437947
C	-2.091624	6.004143	1.293048
C	1.805257	2.856701	1.035915
H	-1.399502	-0.505686	0.984164
H	-1.363817	0.333592	-1.368194
H	-3.072549	-0.067441	-1.532793
H	-2.500752	-2.655266	-0.692384
H	-3.367425	-1.723745	1.839171
H	-4.296888	-1.305419	0.393632
H	-3.796399	-0.045705	1.513890
H	4.441078	-2.557592	-0.514966
H	3.893018	-2.822175	1.135406
H	4.877903	-1.404352	0.751921
H	2.200965	0.440931	-1.108495
H	3.389124	-0.604755	-1.892917
H	3.898435	0.504323	-0.616134
H	-0.070527	1.149823	0.157809
H	0.464219	5.151279	1.537964
H	-1.978892	6.220551	2.356646
H	-1.569774	6.792078	0.748014
H	-3.150845	6.081395	1.051720
H	2.250919	3.539144	1.758924
H	2.345734	2.982790	0.094967
H	2.093650	-5.342344	-2.233251
H	0.388108	-5.620290	-2.390656
H	-3.412786	3.841525	0.285057
H	1.985427	1.838752	1.375536

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	1.391216
O2	C14	1.354636
O2	C9	1.404496
N3	C8	1.447231
N3	C13	1.342477
N3	H28	1.006897
N4	C12	1.319810
N4	C13	1.337500
N5	C22	1.340961
N5	C12	1.317784
N6	C13	1.331824
N6	C22	1.324270
N7	H45	1.002289
N7	C22	1.341481
N7	H46	1.002363
C8	C11	1.519571
C8	H25	1.090734
C8	C9	1.533628
C9	H26	1.095782
C9	H27	1.093757
C10	C16	1.521366
C10	C12	1.518343
C10	C15	1.516115
C11	H29	1.089494
C11	H31	1.088009
C11	H30	1.093260
C14	C17	1.395231
C14	C18	1.388253
C15	H32	1.086902
C15	H33	1.089430
C15	H34	1.090269
C16	H37	1.090584
C16	H36	1.089799
C16	H35	1.090006
C17	H47	1.083253
C17	C19	1.382790
C18	H38	1.084327
C18	C20	1.396605
C19	C21	1.394534
C19	C23	1.501279
C20	C24	1.500886
C20	C21	1.384861
C21	H39	1.084459
C23	H41	1.090977
C23	H40	1.091229
C23	H42	1.089108
C24	H48	1.088129
C24	H43	1.089534
C24	H44	1.092427

Total SCF energy

	Value	Units
Total Energy	-1111.26310365	Eh
Nuclear Repulsion	2134.53119537	Eh
Electronic Energy	-3245.79429902	Eh
One Electron Energy	-5755.36782128	Eh
Two Electron Energy	2509.57352227	Eh
Potential Energy	-2217.76334966	Eh
Kinetic Energy	1106.50024601	Eh
Virial Ratio	2.00430443
Dispersion correction	-0.023644204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07914	0.13120	0.05206
y	13.88973	-15.06676	-1.17703
z	2.07993	-2.86025	-0.78032
μ [Debye]			3.59195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26310365	Eh
Final Single Point Energy	-1111.28674785
Nuclear Repulsion	2134.53119537	Eh
Dispersion correction	-0.023644204	Eh

Report data

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