triaziflam_CONF156_gas

Title:	triaziflam_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371417
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_CONF156_gas
F	2.647038	-2.553311	2.755357
O	-1.861584	1.535141	0.005596
N	-0.835588	-1.116487	-0.066902
N	1.016257	-2.175100	0.789675
N	2.239995	-3.613202	-0.614323
N	0.329606	-2.493299	-1.456423
N	1.545566	-3.907553	-2.771447
C	-1.131951	-0.408111	1.157539
C	-0.937154	1.087597	0.969655
C	2.968396	-3.335772	1.658608
C	-2.524023	-0.760531	1.668428
C	2.002435	-3.006159	0.535976
C	0.199883	-1.949775	-0.248468
C	-1.862890	2.836638	-0.351921
C	2.807861	-4.795313	2.055593
C	4.394792	-3.009030	1.248934
C	-2.813852	3.205378	-1.305254
C	-0.997118	3.787449	0.165877
C	-2.901556	4.514123	-1.739515
C	-1.076153	5.112659	-0.267192
C	-2.023105	5.463657	-1.212357
C	1.362897	-3.315333	-1.580354
C	-3.923585	4.920487	-2.760950
C	-0.133488	6.132373	0.303508
H	-0.390660	-0.731272	1.889107
H	-1.091375	1.602175	1.926791
H	0.092115	1.280936	0.644830
H	-1.414147	-0.947605	-0.873749
H	-2.588374	-1.827342	1.878339
H	-3.299356	-0.508089	0.945305
H	-2.744799	-0.222372	2.591124
H	3.487737	-5.043645	2.871221
H	3.028163	-5.444263	1.210264
H	1.788821	-4.998684	2.385905
H	4.687554	-3.600509	0.384311
H	5.079998	-3.226984	2.068795
H	4.496560	-1.954786	0.989897
H	-0.252198	3.525567	0.906227
H	-2.085494	6.492271	-1.549303
H	-3.450218	5.357773	-3.641216
H	-4.520957	4.072974	-3.094001
H	-4.607909	5.668911	-2.358606
H	0.906787	5.849018	0.137036
H	-0.269913	6.238204	1.380995
H	2.358302	-4.474233	-2.920841
H	0.958749	-3.657713	-3.544552
H	-3.482317	2.448550	-1.697670
H	-0.284162	7.113180	-0.144974

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	1.385054
O2	C14	1.349709
O2	C9	1.408643
N3	C8	1.445297
N3	H28	1.007102
N3	C13	1.341468
N4	C12	1.314370
N4	C13	1.339768
N5	C22	1.338373
N5	C12	1.322166
N6	C13	1.330940
N6	C22	1.326193
N7	H45	1.001990
N7	C22	1.342682
N7	H46	1.002230
C8	C11	1.524163
C8	H25	1.090476
C8	C9	1.519996
C9	H26	1.097581
C9	H27	1.096488
C10	C15	1.521062
C10	C16	1.519605
C10	C12	1.517244
C11	H31	1.090745
C11	H29	1.089169
C11	H30	1.089851
C14	C17	1.396117
C14	C18	1.386260
C15	H34	1.090371
C15	H32	1.090481
C15	H33	1.088233
C16	H36	1.090497
C16	H37	1.090361
C16	H35	1.087718
C17	C19	1.381698
C17	H47	1.083339
C18	C20	1.396416
C18	H38	1.082408
C19	C23	1.501001
C19	C21	1.396849
C20	C21	1.383204
C20	C24	1.501377
C21	H39	1.084192
C23	H40	1.090946
C23	H42	1.091017
C23	H41	1.089061
C24	H44	1.091233
C24	H43	1.090951
C24	H48	1.088954

Total SCF energy

	Value	Units
Total Energy	-1111.26475477	Eh
Nuclear Repulsion	2024.78502467	Eh
Electronic Energy	-3136.04977944	Eh
One Electron Energy	-5535.82618767	Eh
Two Electron Energy	2399.77640823	Eh
Potential Energy	-2217.77223104	Eh
Kinetic Energy	1106.50747627	Eh
Virial Ratio	2.00429936
Dispersion correction	-0.019785621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.69588	5.70173	0.00585
y	14.47461	-14.49890	-0.02429
z	-0.38447	-0.40938	-0.79385
μ [Debye]			2.01881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26475477	Eh
Final Single Point Energy	-1111.28454039
Nuclear Repulsion	2024.78502467	Eh
Dispersion correction	-0.019785621	Eh

Report data

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