triaziflam_CONF251_gas

Title:	triaziflam_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371391
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_CONF251_gas
F	3.903224	-3.738750	1.171390
O	-1.782997	1.387838	-0.058339
N	-1.292547	-1.423496	0.016217
N	0.782609	-2.095505	0.743076
N	2.059590	-3.514261	-0.633738
N	-0.065230	-2.751555	-1.366628
N	1.222826	-4.113937	-2.668584
C	-1.558873	-0.616626	1.183770
C	-1.066239	0.812946	1.006671
C	2.940044	-2.809689	1.520883
C	-3.041758	-0.680737	1.525585
C	1.853069	-2.824856	0.463093
C	-0.156574	-2.104356	-0.206377
C	-1.588740	2.686666	-0.365865
C	3.594889	-1.436158	1.544084
C	2.382232	-3.203010	2.878554
C	-2.375823	3.187155	-1.404501
C	-0.683139	3.515837	0.278231
C	-2.263546	4.506820	-1.797908
C	-0.565492	4.852955	-0.107792
C	-1.353265	5.335139	-1.137922
C	1.058095	-3.435639	-1.524743
C	-3.094477	5.046841	-2.925398
C	0.404296	5.747487	0.608670
H	-0.983961	-1.041099	2.008201
H	-1.227477	1.371326	1.938325
H	0.010972	0.807372	0.801319
H	-1.931420	-1.373933	-0.759983
H	-3.337985	-1.705077	1.747895
H	-3.663384	-0.315099	0.707680
H	-3.262024	-0.068647	2.400474
H	4.396860	-1.409931	2.282636
H	2.864319	-0.670647	1.799184
H	4.019942	-1.192957	0.569777
H	1.942258	-4.199953	2.846443
H	1.612550	-2.502701	3.194160
H	3.178230	-3.205574	3.623797
H	-0.059015	3.148201	1.082900
H	-1.263566	6.373188	-1.437830
H	-2.475106	5.273857	-3.794799
H	-3.856447	4.336106	-3.241934
H	-3.599418	5.970352	-2.639957
H	1.410106	5.325196	0.610676
H	0.113249	5.891728	1.650667
H	2.062813	-4.641809	-2.811394
H	0.508653	-4.094982	-3.371232
H	-3.077088	2.523460	-1.895590
H	0.460367	6.731033	0.144618

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	1.383118
O2	C9	1.406588
O2	C14	1.348800
N3	C8	1.444004
N3	C13	1.342964
N3	H28	1.006530
N4	C12	1.325228
N4	C13	1.335516
N5	C12	1.311857
N5	C22	1.342782
N6	C22	1.324700
N6	C13	1.331688
N7	H45	1.002308
N7	C22	1.339999
N7	H46	1.002056
C8	C11	1.523120
C8	H25	1.091049
C8	C9	1.522409
C9	H26	1.098073
C9	H27	1.096624
C10	C12	1.516794
C10	C16	1.519581
C10	C15	1.521824
C11	H31	1.090230
C11	H29	1.089240
C11	H30	1.090449
C14	C17	1.395978
C14	C18	1.386542
C15	H33	1.088492
C15	H32	1.090552
C15	H34	1.090454
C16	H36	1.087405
C16	H35	1.090185
C16	H37	1.090416
C17	H47	1.083251
C17	C19	1.381626
C18	C20	1.396689
C18	H38	1.082672
C19	C23	1.501100
C19	C21	1.396533
C20	C21	1.383566
C20	C24	1.501331
C21	H39	1.084222
C23	H40	1.091336
C23	H42	1.090557
C23	H41	1.089008
C24	H48	1.088968
C24	H43	1.090865
C24	H44	1.091454

Total SCF energy

	Value	Units
Total Energy	-1111.26356012	Eh
Nuclear Repulsion	2049.22819395	Eh
Electronic Energy	-3160.49175408	Eh
One Electron Energy	-5584.50921151	Eh
Two Electron Energy	2424.01745744	Eh
Potential Energy	-2217.77477312	Eh
Kinetic Energy	1106.51121299	Eh
Virial Ratio	2.00429489
Dispersion correction	-0.020370259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12390	9.35826	-0.76565
y	23.34297	-22.75845	0.58452
z	6.37012	-6.43859	-0.06847
μ [Debye]			2.45460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26356012	Eh
Final Single Point Energy	-1111.28393038
Nuclear Repulsion	2049.22819395	Eh
Dispersion correction	-0.020370259	Eh

Report data

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