triaziflam_CONF87_gas

Title:	triaziflam_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371365
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_CONF87_gas
F	4.031741	-1.937172	-0.176303
O	-2.671887	1.540390	-0.509716
N	-1.774172	-2.024018	-0.222151
N	0.490073	-1.612421	-0.172142
N	1.959829	-3.326841	-0.838246
N	-0.384286	-3.681278	-0.922052
N	1.086003	-5.290269	-1.601236
C	-2.146094	-0.723603	0.290108
C	-2.208446	0.265881	-0.879295
C	2.861181	-1.209553	-0.058809
C	-3.471001	-0.827490	1.028478
C	1.695552	-2.127441	-0.377318
C	-0.518015	-2.444842	-0.446372
C	-1.832084	2.444587	0.042756
C	2.910460	-0.077975	-1.073568
C	2.769324	-0.702304	1.370623
C	-2.398547	3.694827	0.298088
C	-0.498202	2.211294	0.346236
C	-1.643265	4.711549	0.850057
C	0.273694	3.234926	0.902832
C	-0.301333	4.469685	1.147812
C	0.870716	-4.064214	-1.106262
C	-2.246212	6.058402	1.124578
C	1.713460	2.981379	1.244776
H	-1.373121	-0.410825	0.994402
H	-1.233240	0.315699	-1.376071
H	-2.928069	-0.105796	-1.613104
H	-2.499382	-2.678401	-0.464880
H	-3.395439	-1.536804	1.852291
H	-4.275101	-1.156849	0.365462
H	-3.762154	0.136001	1.441006
H	3.031417	-0.468996	-2.084187
H	3.750929	0.583770	-0.860988
H	1.993968	0.509004	-1.043479
H	2.791560	-1.530779	2.078865
H	1.845072	-0.150270	1.523872
H	3.608907	-0.041903	1.589905
H	-0.039497	1.244569	0.168746
H	0.300287	5.262265	1.578633
H	-2.214974	6.294804	2.189387
H	-1.703121	6.848384	0.603983
H	-3.286601	6.107790	0.806459
H	2.256847	2.550637	0.402950
H	1.805653	2.282452	2.077980
H	2.027076	-5.610018	-1.732159
H	0.312887	-5.894209	-1.805347
H	-3.440388	3.855639	0.048925
H	2.223164	3.900121	1.531798

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	1.383273
O2	C14	1.352060
O2	C9	1.405610
N3	C8	1.446311
N3	C13	1.343614
N3	H28	1.006511
N4	C12	1.326847
N4	C13	1.335802
N5	C12	1.311815
N5	C22	1.342281
N6	C13	1.331514
N6	C22	1.324992
N7	H45	1.002496
N7	C22	1.339611
N7	H46	1.002054
C8	C11	1.520316
C8	H25	1.091489
C8	C9	1.533124
C9	H26	1.095580
C9	H27	1.092921
C10	C12	1.517451
C10	C16	1.519544
C10	C15	1.520734
C11	H29	1.089726
C11	H31	1.087780
C11	H30	1.092998
C14	C17	1.396129
C14	C18	1.387720
C15	H32	1.090357
C15	H33	1.090635
C15	H34	1.088764
C16	H35	1.090171
C16	H36	1.087414
C16	H37	1.090465
C17	H47	1.083225
C17	C19	1.381609
C18	H38	1.084652
C18	C20	1.397657
C19	C21	1.395685
C19	C23	1.500973
C20	C24	1.501379
C20	C21	1.383944
C21	H39	1.084314
C23	H41	1.090889
C23	H40	1.091183
C23	H42	1.089058
C24	H44	1.091434
C24	H48	1.089159
C24	H43	1.090632

Total SCF energy

	Value	Units
Total Energy	-1111.26213904	Eh
Nuclear Repulsion	2129.26204501	Eh
Electronic Energy	-3240.52418405	Eh
One Electron Energy	-5744.36808804	Eh
Two Electron Energy	2503.84390400	Eh
Potential Energy	-2217.76064828	Eh
Kinetic Energy	1106.49850924	Eh
Virial Ratio	2.00430514
Dispersion correction	-0.024328009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.63520	6.81914	-0.81607
y	20.77752	-21.21979	-0.44227
z	7.85022	-7.88231	-0.03209
μ [Debye]			2.36072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26213904	Eh
Final Single Point Energy	-1111.28646704
Nuclear Repulsion	2129.26204501	Eh
Dispersion correction	-0.024328009	Eh

Report data

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