triaziflam_CONF163_gas

Title:	triaziflam_CONF163_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371412
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_CONF163_gas
F	2.535619	-1.928250	2.517048
O	-1.957025	1.242756	0.060461
N	-1.393234	-1.542990	-0.057730
N	0.715502	-2.068014	0.682784
N	2.185658	-3.166858	-0.789782
N	0.017868	-2.562571	-1.528784
N	1.488550	-3.621657	-2.917625
C	-1.743046	-0.844241	1.159693
C	-1.282495	0.605898	1.119691
C	2.924928	-2.726334	1.454226
C	-3.238204	-0.976057	1.413236
C	1.863946	-2.631735	0.374441
C	-0.184353	-2.069128	-0.309370
C	-1.692283	2.536392	-0.211242
C	3.002783	-4.164210	1.946126
C	4.266677	-2.218723	0.955403
C	-2.407078	3.091272	-1.274620
C	-0.781169	3.311831	0.489380
C	-2.214209	4.409697	-1.639300
C	-0.578598	4.645788	0.128847
C	-1.292930	5.181475	-0.927917
C	1.217377	-3.096905	-1.711600
C	-2.973947	5.009886	-2.786268
C	0.405499	5.478310	0.898257
H	-1.196356	-1.318681	1.975977
H	-1.507978	1.091251	2.078510
H	-0.196341	0.636558	0.976586
H	-2.003432	-1.452979	-0.853518
H	-3.516024	-2.023111	1.528525
H	-3.827899	-0.552874	0.599436
H	-3.518388	-0.451019	2.326479
H	2.037317	-4.496930	2.328351
H	3.736613	-4.252699	2.748061
H	3.295951	-4.827785	1.134644
H	4.614706	-2.817073	0.117072
H	5.006213	-2.273006	1.755038
H	4.195653	-1.181873	0.625883
H	-0.216283	2.903488	1.317711
H	-1.136052	6.217015	-1.208279
H	-2.301559	5.298793	-3.595633
H	-3.702585	4.312280	-3.196747
H	-3.511748	5.907597	-2.478392
H	1.389616	5.008318	0.924291
H	0.085907	5.613976	1.932945
H	2.416962	-3.944047	-3.113911
H	0.831560	-3.506027	-3.665681
H	-3.115341	2.469533	-1.808670
H	0.523542	6.467600	0.458529

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	1.384951
O2	C14	1.348112
O2	C9	1.408029
N3	C8	1.446630
N3	H28	1.006838
N3	C13	1.342214
N4	C12	1.315971
N4	C13	1.339444
N5	C12	1.321087
N5	C22	1.338734
N6	C13	1.330921
N6	C22	1.325804
N7	H45	1.002204
N7	C22	1.342906
N7	H46	1.002294
C8	C11	1.522221
C8	H25	1.091001
C8	C9	1.522042
C9	H27	1.095970
C9	H26	1.098064
C10	C12	1.516762
C10	C15	1.521681
C10	C16	1.518810
C11	H31	1.090037
C11	H29	1.089402
C11	H30	1.090456
C14	C17	1.396280
C14	C18	1.386472
C15	H33	1.090613
C15	H34	1.088477
C15	H32	1.090378
C16	H36	1.090539
C16	H37	1.090269
C16	H35	1.087173
C17	C19	1.381461
C17	H47	1.083238
C18	C20	1.396589
C18	H38	1.082577
C19	C23	1.500988
C19	C21	1.396589
C20	C21	1.383467
C20	C24	1.501177
C21	H39	1.084231
C23	H40	1.091167
C23	H42	1.090827
C23	H41	1.089064
C24	H44	1.091386
C24	H43	1.090897
C24	H48	1.089031

Total SCF energy

	Value	Units
Total Energy	-1111.26472035	Eh
Nuclear Repulsion	2059.98810734	Eh
Electronic Energy	-3171.25282768	Eh
One Electron Energy	-5606.33993663	Eh
Two Electron Energy	2435.08710894	Eh
Potential Energy	-2217.77487133	Eh
Kinetic Energy	1106.51015098	Eh
Virial Ratio	2.00429691
Dispersion correction	-0.020143410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.93724	3.93043	-0.00681
y	13.68378	-13.89755	-0.21378
z	0.36513	-1.08671	-0.72158
μ [Debye]			1.91300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26472035	Eh
Final Single Point Energy	-1111.28486376
Nuclear Repulsion	2059.98810734	Eh
Dispersion correction	-0.020143410	Eh

Report data

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