triaziflam_CONF176_gas

Title:	triaziflam_CONF176_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371408
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_CONF176_gas
F	2.555502	-2.856612	2.890814
O	-1.734316	1.668979	-0.031213
N	-0.429834	-0.830971	-0.127359
N	1.159737	-2.187474	0.825212
N	2.183126	-3.832931	-0.509168
N	0.522377	-2.426391	-1.445593
N	1.534758	-4.049485	-2.689231
C	-0.726234	-0.148987	1.112564
C	-0.715336	1.352168	0.888840
C	2.867868	-3.628818	1.784534
C	-2.027384	-0.649083	1.731509
C	2.002142	-3.175730	0.623715
C	0.439508	-1.844871	-0.251594
C	-1.898543	2.952968	-0.416101
C	2.568678	-5.080526	2.121886
C	4.335752	-3.408958	1.455218
C	-2.946607	3.191695	-1.306935
C	-1.104421	4.003385	0.016966
C	-3.200023	4.470517	-1.765353
C	-1.351015	5.299555	-0.441270
C	-2.392190	5.521157	-1.324656
C	1.407518	-3.411745	-1.515008
C	-4.327851	4.739067	-2.718878
C	-0.480280	6.427513	0.031549
H	0.093963	-0.373580	1.795408
H	-0.878827	1.867187	1.843784
H	0.266032	1.654662	0.504695
H	-0.991400	-0.625831	-0.937946
H	-1.954891	-1.716482	1.936128
H	-2.880080	-0.483969	1.073594
H	-2.229237	-0.141147	2.675572
H	2.779131	-5.720041	1.267360
H	1.520758	-5.209399	2.394044
H	3.182288	-5.407889	2.961799
H	4.962320	-3.725692	2.289570
H	4.536751	-2.355659	1.257916
H	4.617011	-3.980214	0.573109
H	-0.287559	3.843128	0.708918
H	-2.585424	6.526884	-1.680785
H	-3.969145	5.221318	-3.629258
H	-4.838222	3.821987	-3.009414
H	-5.070421	5.403437	-2.274284
H	-0.506763	6.520911	1.118292
H	-0.796044	7.381120	-0.388783
H	2.236283	-4.757069	-2.794418
H	1.020684	-3.729256	-3.487689
H	-3.558264	2.358549	-1.631481
H	0.561306	6.270486	-0.253237

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	1.384821
O2	C9	1.408967
O2	C14	1.350458
N3	C13	1.341336
N3	H28	1.007219
N3	C8	1.445809
N4	C12	1.314115
N4	C13	1.340007
N5	C22	1.338163
N5	C12	1.322154
N6	C22	1.326354
N6	C13	1.330664
N7	C22	1.342275
N7	H46	1.002175
N7	H45	1.001936
C8	C11	1.525182
C8	C9	1.517774
C8	H25	1.090615
C9	H26	1.097220
C9	H27	1.096427
C10	C15	1.520124
C10	C16	1.520352
C10	C12	1.517324
C11	H30	1.089589
C11	H29	1.089250
C11	H31	1.090871
C14	C17	1.396071
C14	C18	1.386201
C15	H32	1.087881
C15	H33	1.090328
C15	H34	1.090476
C16	H36	1.090306
C16	H35	1.090436
C16	H37	1.087914
C17	H47	1.083322
C17	C19	1.381938
C18	C20	1.396727
C18	H38	1.082471
C19	C21	1.396658
C19	C23	1.501108
C20	C21	1.383302
C20	C24	1.501342
C21	H39	1.084276
C23	H41	1.089002
C23	H40	1.090884
C23	H42	1.091083
C24	H44	1.088922
C24	H43	1.091071
C24	H48	1.091175

Total SCF energy

	Value	Units
Total Energy	-1111.26491057	Eh
Nuclear Repulsion	2015.57745178	Eh
Electronic Energy	-3126.84236235	Eh
One Electron Energy	-5517.38518316	Eh
Two Electron Energy	2390.54282081	Eh
Potential Energy	-2217.77518868	Eh
Kinetic Energy	1106.51027811	Eh
Virial Ratio	2.00429696
Dispersion correction	-0.019783632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51308	6.52981	0.01674
y	14.58983	-14.53669	0.05314
z	-0.64766	-0.18032	-0.82798
μ [Debye]			2.10931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26491057	Eh
Final Single Point Energy	-1111.2846942
Nuclear Repulsion	2015.57745178	Eh
Dispersion correction	-0.019783632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License