triaziflam_CONF41_gas

Title:	triaziflam_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371377
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_CONF41_gas
F	1.035511	-2.168817	-2.021439
O	-2.881370	0.640856	-0.739632
N	-1.715682	-0.538634	1.630730
N	0.021066	-1.492191	0.451825
N	2.176600	-0.590975	0.702558
N	0.377360	0.281503	1.973673
N	2.496323	1.097662	2.211114
C	-2.787437	-1.173140	0.883092
C	-2.808122	-0.761785	-0.591514
C	1.805591	-2.411682	-0.875005
C	-2.804547	-2.690783	1.023218
C	1.309529	-1.424852	0.171334
C	-0.403637	-0.591005	1.340408
C	-1.729817	1.364654	-0.727466
C	3.259771	-2.211144	-1.244594
C	1.525422	-3.834438	-0.425523
C	-1.725443	2.536112	0.014123
C	-0.596569	0.994507	-1.446992
C	-0.588881	3.336018	0.063848
C	0.546392	1.780328	-1.402842
C	0.541555	2.944763	-0.638989
C	1.648751	0.243203	1.614670
C	-0.589131	4.585818	0.895509
C	1.766298	1.390377	-2.186087
H	-3.702379	-0.785176	1.338045
H	-1.952162	-1.197069	-1.111417
H	-3.711483	-1.167666	-1.051582
H	-1.962503	0.236546	2.222094
H	-3.699042	-3.103584	0.554462
H	-2.817031	-2.976880	2.074204
H	-1.931948	-3.142072	0.556355
H	3.538033	-2.909295	-2.034433
H	3.903911	-2.392147	-0.386314
H	3.451338	-1.197347	-1.591181
H	2.088142	-4.064875	0.479591
H	1.824797	-4.543986	-1.197471
H	0.467495	-3.973673	-0.210985
H	-0.586902	0.089721	-2.040327
H	1.433691	3.560500	-0.601105
H	-1.446902	5.218933	0.665885
H	-0.638883	4.350304	1.960385
H	0.310745	5.177315	0.731136
H	1.667714	0.390842	-2.605093
H	2.657948	1.397325	-1.558265
H	3.431144	1.176728	1.857674
H	2.120591	1.837695	2.773946
H	-2.618018	2.816796	0.561762
H	1.941152	2.081961	-3.012166

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	1.402254
O2	C14	1.360186
O2	C9	1.412341
N3	C8	1.452659
N3	C13	1.344802
N3	H28	1.005751
N4	C13	1.334949
N4	C12	1.320359
N5	C22	1.344033
N5	C12	1.315052
N6	C22	1.321660
N6	C13	1.331259
N7	H46	1.002798
N7	H45	1.002528
N7	C22	1.343214
C8	C11	1.524194
C8	H25	1.092985
C8	C9	1.531047
C9	H26	1.091988
C9	H27	1.092000
C10	C16	1.518145
C10	C12	1.521426
C10	C15	1.513754
C11	H30	1.089302
C11	H29	1.090990
C11	H31	1.087682
C14	C17	1.386466
C14	C18	1.392472
C15	H34	1.088396
C15	H32	1.090271
C15	H33	1.088266
C16	H35	1.090407
C16	H37	1.088404
C16	H36	1.090407
C17	H47	1.084150
C17	C19	1.390718
C18	H38	1.082025
C18	C20	1.387741
C19	C23	1.501220
C19	C21	1.387424
C20	C21	1.392625
C20	C24	1.501235
C21	H39	1.084654
C23	H41	1.091743
C23	H42	1.089341
C23	H40	1.090565
C24	H48	1.091453
C24	H44	1.090527
C24	H43	1.088281

Total SCF energy

	Value	Units
Total Energy	-1111.25586880	Eh
Nuclear Repulsion	2316.11347552	Eh
Electronic Energy	-3427.36934432	Eh
One Electron Energy	-6118.89009035	Eh
Two Electron Energy	2691.52074602	Eh
Potential Energy	-2217.77853054	Eh
Kinetic Energy	1106.52266173	Eh
Virial Ratio	2.00427755
Dispersion correction	-0.030659082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.24174	-1.81964	0.42210
y	-0.74990	0.85119	0.10129
z	0.16060	0.77572	0.93631
μ [Debye]			2.62324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2558688	Eh
Final Single Point Energy	-1111.28652789
Nuclear Repulsion	2316.11347552	Eh
Dispersion correction	-0.030659082	Eh

Report data

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