triaziflam_CONF86_gas

Title:	triaziflam_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371366
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_CONF86_gas
F	1.267747	-1.752207	3.147436
O	-2.745072	1.239152	0.616030
N	-1.646637	-1.277710	-0.492832
N	0.218436	-1.581239	0.802115
N	2.323190	-1.662932	-0.246472
N	0.367316	-1.396633	-1.556795
N	2.435352	-1.452838	-2.519887
C	-2.529658	-1.193425	0.652557
C	-2.395317	0.127910	1.411193
C	2.223592	-1.849573	2.149512
C	-3.957229	-1.440765	0.188373
C	1.529697	-1.687690	0.810020
C	-0.316693	-1.425780	-0.417102
C	-1.828904	1.860172	-0.164255
C	2.864465	-3.225872	2.236181
C	3.232998	-0.732105	2.358447
C	-0.451042	1.732510	-0.033573
C	-2.350539	2.705826	-1.140499
C	0.400697	2.413104	-0.897466
C	-1.511045	3.411261	-1.989203
C	-0.134078	3.250466	-1.866650
C	1.679247	-1.511912	-1.410734
C	1.884391	2.202836	-0.802886
C	-2.079093	4.351484	-3.012791
H	-2.242518	-1.978674	1.356730
H	-3.099236	0.121975	2.246844
H	-1.396497	0.209914	1.842365
H	-2.006911	-1.041258	-1.402811
H	-4.044326	-2.411913	-0.298486
H	-4.291636	-0.672617	-0.510234
H	-4.640554	-1.430247	1.036815
H	2.116395	-4.011241	2.124976
H	3.355515	-3.355736	3.201201
H	3.607370	-3.348189	1.450439
H	2.746535	0.243946	2.328111
H	3.993767	-0.756502	1.581676
H	3.719220	-0.839188	3.328439
H	-3.426114	2.807291	-1.223951
H	0.529226	3.784582	-2.538140
H	2.179131	1.831988	0.178734
H	2.219445	1.468215	-1.538097
H	2.434798	3.125245	-0.990371
H	-3.123327	4.129102	-3.229659
H	-1.526479	4.304055	-3.951324
H	3.419530	-1.630477	-2.454406
H	1.991816	-1.419987	-3.418373
H	-0.012543	1.099199	0.725682
H	-2.032404	5.384432	-2.662278

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	1.385270
O2	C14	1.354206
O2	C9	1.410486
N3	C8	1.448705
N3	H28	1.006861
N3	C13	1.340303
N4	C12	1.315599
N4	C13	1.340530
N5	C22	1.339020
N5	C12	1.321522
N6	C22	1.325061
N6	C13	1.329518
N7	H46	1.002537
N7	H45	1.002222
N7	C22	1.343654
C8	C9	1.529543
C8	H25	1.093126
C8	C11	1.521382
C9	H27	1.090997
C9	H26	1.092634
C10	C15	1.520667
C10	C12	1.517213
C10	C16	1.520292
C11	H30	1.090840
C11	H29	1.089838
C11	H31	1.089448
C14	C18	1.392942
C14	C17	1.389921
C15	H34	1.088237
C15	H33	1.090531
C15	H32	1.090312
C16	H36	1.087538
C16	H37	1.090304
C16	H35	1.090982
C17	H47	1.081588
C17	C19	1.391035
C18	H38	1.083569
C18	C20	1.386610
C19	C23	1.501501
C19	C21	1.387976
C20	C21	1.391730
C20	C24	1.501476
C21	H39	1.084505
C23	H40	1.089944
C23	H42	1.090384
C23	H41	1.092000
C24	H48	1.091797
C24	H43	1.089454
C24	H44	1.090172

Total SCF energy

	Value	Units
Total Energy	-1111.26021750	Eh
Nuclear Repulsion	2220.08204104	Eh
Electronic Energy	-3331.34225854	Eh
One Electron Energy	-5926.53890237	Eh
Two Electron Energy	2595.19664384	Eh
Potential Energy	-2217.76814048	Eh
Kinetic Energy	1106.50792299	Eh
Virial Ratio	2.00429486
Dispersion correction	-0.026453044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.05535	0.39345	0.44880
y	7.06884	-7.49413	-0.42529
z	-4.75516	3.77891	-0.97624
μ [Debye]			2.93722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2602175	Eh
Final Single Point Energy	-1111.28667054
Nuclear Repulsion	2220.08204104	Eh
Dispersion correction	-0.026453044	Eh

Report data

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