triaziflam_CONF159_gas

Title:	triaziflam_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371415
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_CONF159_gas
F	2.683875	-1.765995	2.417360
O	-1.861287	1.272836	-0.062667
N	-1.315079	-1.527720	-0.081222
N	0.796697	-2.040987	0.659655
N	2.193869	-3.324773	-0.732410
N	0.028477	-2.722754	-1.478299
N	1.427172	-3.964260	-2.786582
C	-1.653186	-0.779046	1.108425
C	-1.193104	0.668581	1.019290
C	3.012950	-2.681771	1.431754
C	-3.147652	-0.896558	1.376205
C	1.920693	-2.665658	0.379158
C	-0.128042	-2.109797	-0.307417
C	-1.677935	2.586953	-0.301332
C	3.063809	-4.063680	2.067711
C	4.351988	-2.271988	0.842542
C	-2.373977	3.108990	-1.393396
C	-0.867502	3.414228	0.461290
C	-2.267654	4.447104	-1.720345
C	-0.758951	4.769860	0.143981
C	-1.456295	5.273321	-0.939598
C	1.204568	-3.313966	-1.634156
C	-3.000915	5.010821	-2.902484
C	0.107069	5.658241	0.989231
H	-1.103197	-1.223169	1.939636
H	-1.427901	1.177940	1.963099
H	-0.106236	0.701605	0.882167
H	-1.947249	-1.502765	-0.864010
H	-3.431588	-1.939050	1.515206
H	-3.740766	-0.485702	0.558600
H	-3.417502	-0.351632	2.280669
H	3.826184	-4.095936	2.846805
H	3.302279	-4.817155	1.319207
H	2.103938	-4.319237	2.517407
H	4.303589	-1.266943	0.422791
H	4.646816	-2.955646	0.050274
H	5.119816	-2.281976	1.616661
H	-0.312687	3.031219	1.308339
H	-1.372627	6.325762	-1.186621
H	-2.305334	5.319324	-3.684826
H	-3.683803	4.283165	-3.338647
H	-3.584907	5.889615	-2.626276
H	0.120291	6.680483	0.614053
H	1.137896	5.301720	1.014263
H	2.325234	-4.373884	-2.958620
H	0.737459	-3.941414	-3.513268
H	-3.000133	2.446856	-1.979094
H	-0.247731	5.690587	2.020759

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	1.385047
O2	C14	1.348140
O2	C9	1.407915
N3	C8	1.445714
N3	H28	1.006488
N3	C13	1.341281
N4	C12	1.316153
N4	C13	1.339815
N5	C22	1.338648
N5	C12	1.320849
N6	C22	1.325524
N6	C13	1.330857
N7	C22	1.341835
N7	H45	1.001950
N7	H46	1.002147
C8	C11	1.522808
C8	H25	1.091167
C8	C9	1.521593
C9	H26	1.097885
C9	H27	1.095981
C10	C16	1.519248
C10	C12	1.516985
C10	C15	1.522071
C11	H31	1.089871
C11	H29	1.089372
C11	H30	1.090442
C14	C17	1.396281
C14	C18	1.386643
C15	H33	1.088508
C15	H34	1.090362
C15	H32	1.090524
C16	H37	1.090376
C16	H35	1.090252
C16	H36	1.087198
C17	C19	1.381575
C17	H47	1.083298
C18	C20	1.396498
C18	H38	1.082593
C19	C23	1.500967
C19	C21	1.396604
C20	C21	1.383440
C20	C24	1.501219
C21	H39	1.084275
C23	H40	1.091360
C23	H42	1.090695
C23	H41	1.089063
C24	H48	1.091320
C24	H44	1.091026
C24	H43	1.088996

Total SCF energy

	Value	Units
Total Energy	-1111.26455632	Eh
Nuclear Repulsion	2052.52521046	Eh
Electronic Energy	-3163.78976678	Eh
One Electron Energy	-5591.44234922	Eh
Two Electron Energy	2427.65258244	Eh
Potential Energy	-2217.77485263	Eh
Kinetic Energy	1106.51029632	Eh
Virial Ratio	2.00429663
Dispersion correction	-0.020049869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.72438	4.62109	-0.10329
y	13.79026	-14.16854	-0.37828
z	0.72505	-1.37575	-0.65070
μ [Debye]			1.93106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26455632	Eh
Final Single Point Energy	-1111.28460619
Nuclear Repulsion	2052.52521046	Eh
Dispersion correction	-0.020049869	Eh

Report data

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