triaziflam_CONF26_water

Title:	triaziflam_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371228
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_CONF26_water
F	3.671907	-0.895233	1.082141
O	-2.630841	1.004896	1.124972
N	-1.947409	-1.475292	-0.173009
N	0.220768	-1.548851	0.607380
N	1.962202	-0.956895	-0.862855
N	-0.271363	-1.045705	-1.650779
N	1.447779	-0.486393	-3.044117
C	-2.574226	-1.441545	1.138462
C	-2.290900	-0.143166	1.895490
C	2.478740	-1.530141	1.441473
C	-4.064719	-1.673962	0.955810
C	1.489454	-1.321895	0.310046
C	-0.630654	-1.348585	-0.404990
C	-1.657489	1.545858	0.330249
C	2.002768	-0.903380	2.737052
C	2.775465	-3.011421	1.594870
C	-1.991124	1.853206	-0.981115
C	-0.380032	1.818976	0.809353
C	-1.041450	2.405404	-1.835898
C	0.582017	2.363640	-0.034386
C	0.241216	2.648500	-1.354572
C	1.026191	-0.831938	-1.821722
C	-1.391334	2.679639	-3.268183
C	1.971088	2.612791	0.474718
H	-2.169217	-2.249201	1.752692
H	-2.907297	-0.118096	2.796014
H	-1.249109	-0.113109	2.216913
H	-2.530428	-1.178003	-0.942248
H	-4.521034	-0.890634	0.347974
H	-4.564410	-1.680244	1.923626
H	-4.259185	-2.631828	0.474231
H	1.777622	0.157174	2.612027
H	2.773306	-1.004092	3.502312
H	1.106007	-1.399493	3.099030
H	3.160173	-3.436170	0.667217
H	1.873503	-3.556430	1.868271
H	3.514536	-3.169265	2.381364
H	-0.121762	1.613156	1.841336
H	0.987667	3.069464	-2.018786
H	-2.261925	3.331289	-3.351771
H	-0.566667	3.153575	-3.798472
H	-1.634851	1.754341	-3.793489
H	2.578566	1.707398	0.418266
H	1.964560	2.929308	1.517634
H	2.394858	-0.169723	-3.162093
H	0.769474	-0.199767	-3.730212
H	-2.988953	1.632965	-1.344110
H	2.479732	3.380191	-0.107923

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	1.398526
O2	C14	1.368078
O2	C9	1.423834
N3	C13	1.343024
N3	H28	1.009961
N3	C8	1.453958
N4	C12	1.322679
N4	C13	1.337879
N5	C22	1.345792
N5	C12	1.316211
N6	C13	1.331472
N6	C22	1.326109
N7	C22	1.338427
N7	H45	1.005563
N7	H46	1.006468
C8	C11	1.519523
C8	C9	1.529429
C8	H25	1.092529
C9	H27	1.090662
C9	H26	1.091566
C10	C16	1.518475
C10	C12	1.517294
C10	C15	1.515884
C11	H30	1.089219
C11	H31	1.089607
C11	H29	1.091463
C14	C18	1.391413
C14	C17	1.387606
C15	H33	1.090640
C15	H34	1.086893
C15	H32	1.091374
C16	H37	1.090740
C16	H36	1.088723
C16	H35	1.090391
C17	H47	1.084405
C17	C19	1.391926
C18	H38	1.083538
C18	C20	1.390717
C19	C23	1.499688
C19	C21	1.391403
C20	C24	1.500260
C20	C21	1.392904
C21	H39	1.084242
C23	H41	1.088989
C23	H40	1.090671
C23	H42	1.091523
C24	H48	1.089538
C24	H44	1.089908
C24	H43	1.091766

Solvation input


CPCM Dielectric	-0.03682467Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28008815	Eh
Nuclear Repulsion	2301.01806740	Eh
Electronic Energy	-3412.29815554	Eh
One Electron Energy	-6089.47809469	Eh
Two Electron Energy	2677.17993914	Eh
Potential Energy	-2217.72946649	Eh
Kinetic Energy	1106.44937835	Eh
Virial Ratio	2.00436596
Dispersion correction	-0.030626194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.65488	6.69457	-0.96031
y	2.23967	-2.56490	-0.32523
z	4.10415	-4.23537	-0.13122
μ [Debye]			2.59859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28008815	Eh
Final Single Point Energy	-1111.31071434
CPCM Dielectric	-0.03682467	Eh
Nuclear Repulsion	2301.0180674	Eh
Dispersion correction	-0.030626194	Eh

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