triaziflam_CONF83_gas

Title:	triaziflam_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371369
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_CONF83_gas
F	1.249531	-1.690107	3.213641
O	-2.758530	1.203040	0.518771
N	-1.606497	-1.327889	-0.490902
N	0.237734	-1.577539	0.845192
N	2.361940	-1.663193	-0.163080
N	0.428211	-1.444311	-1.514498
N	2.513564	-1.503028	-2.438306
C	-2.511453	-1.221396	0.635311
C	-2.405933	0.123750	1.354866
C	2.220723	-1.807627	2.233007
C	-3.927187	-1.499010	0.152140
C	1.549511	-1.672953	0.879000
C	-0.276266	-1.456042	-0.386995
C	-1.836109	1.841286	-0.238685
C	2.856213	-3.183874	2.354127
C	3.229915	-0.689790	2.439138
C	-0.459170	1.722889	-0.092473
C	-2.352103	2.695608	-1.210687
C	0.397538	2.424949	-0.934375
C	-1.508384	3.421147	-2.037338
C	-0.131428	3.272427	-1.897609
C	1.738445	-1.543129	-1.342165
C	1.881624	2.225018	-0.822740
C	-2.071963	4.372108	-3.053404
H	-2.228375	-1.981871	1.367775
H	-3.122072	0.134102	2.180137
H	-1.414856	0.233205	1.797681
H	-1.952615	-1.118949	-1.413025
H	-3.995894	-2.487173	-0.302046
H	-4.254399	-0.758844	-0.579386
H	-4.628018	-1.465234	0.985659
H	2.107449	-3.968859	2.245207
H	3.332098	-3.298061	3.328603
H	3.610570	-3.322282	1.582063
H	2.746842	0.286977	2.387252
H	4.001872	-0.727903	1.674035
H	3.701818	-0.783459	3.417518
H	-3.427338	2.788359	-1.307358
H	0.536100	3.823729	-2.550738
H	2.230234	1.494502	-1.555686
H	2.427427	3.151826	-1.000668
H	2.166994	1.852870	0.161148
H	-2.042406	5.399289	-2.684694
H	-3.110238	4.141681	-3.289243
H	3.500353	-1.653536	-2.351474
H	2.087359	-1.478928	-3.345339
H	-0.024002	1.083020	0.662978
H	-1.505225	4.346950	-3.984207

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	1.385160
O2	C14	1.353498
O2	C9	1.410052
N3	C8	1.448669
N3	H28	1.006859
N3	C13	1.340423
N4	C12	1.315677
N4	C13	1.340613
N5	C22	1.339180
N5	C12	1.321388
N6	C22	1.325208
N6	C13	1.329544
N7	H46	1.002467
N7	H45	1.001971
N7	C22	1.343109
C8	C9	1.529154
C8	H25	1.093142
C8	C11	1.521455
C9	H27	1.091008
C9	H26	1.092719
C10	C15	1.520715
C10	C12	1.517234
C10	C16	1.520039
C11	H30	1.090891
C11	H29	1.089712
C11	H31	1.089522
C14	C18	1.393163
C14	C17	1.389733
C15	H34	1.088253
C15	H33	1.090463
C15	H32	1.090281
C16	H36	1.087544
C16	H37	1.090272
C16	H35	1.090929
C17	H47	1.081439
C17	C19	1.391271
C18	H38	1.083549
C18	C20	1.386225
C19	C23	1.501648
C19	C21	1.387748
C20	C21	1.391995
C20	C24	1.501445
C21	H39	1.084484
C23	H42	1.089938
C23	H41	1.090198
C23	H40	1.091967
C24	H43	1.091752
C24	H44	1.089372
C24	H48	1.090055

Total SCF energy

	Value	Units
Total Energy	-1111.26050257	Eh
Nuclear Repulsion	2215.54918494	Eh
Electronic Energy	-3326.80968751	Eh
One Electron Energy	-5917.46319111	Eh
Two Electron Energy	2590.65350360	Eh
Potential Energy	-2217.77039740	Eh
Kinetic Energy	1106.50989483	Eh
Virial Ratio	2.00429333
Dispersion correction	-0.026226217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.02955	0.44086	0.47041
y	7.14121	-7.56435	-0.42314
z	-4.78380	3.83060	-0.95320
μ [Debye]			2.90802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26050257	Eh
Final Single Point Energy	-1111.28672879
Nuclear Repulsion	2215.54918494	Eh
Dispersion correction	-0.026226217	Eh

Report data

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