triaziflam_CONF314_gas

Title:	triaziflam_CONF314_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371381
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_CONF314_gas
F	3.893008	-2.930966	1.438928
O	-1.803906	1.478595	0.433512
N	-1.451088	-1.982464	-0.633351
N	0.594988	-2.094215	0.402456
N	2.176846	-3.656601	-0.366094
N	0.055486	-3.500966	-1.421635
N	1.639337	-4.977621	-2.145557
C	-1.913462	-0.881398	0.182052
C	-1.423027	0.431441	-0.423520
C	2.708220	-2.222747	1.531808
C	-3.427882	-0.935323	0.302457
C	1.772038	-2.702614	0.438950
C	-0.229370	-2.538959	-0.546887
C	-1.563953	2.753854	0.061316
C	3.022990	-0.747285	1.340909
C	2.096502	-2.507492	2.895213
C	-0.938076	3.118470	-1.121206
C	-1.991824	3.737936	0.954772
C	-0.746041	4.469053	-1.422106
C	-1.802392	5.076524	0.669016
C	-1.178819	5.432524	-0.529062
C	1.269936	-4.016400	-1.288115
C	-0.074688	4.851879	-2.709506
C	-2.259972	6.141114	1.623255
H	-1.465657	-0.990093	1.171292
H	-0.333069	0.394344	-0.536778
H	-1.862720	0.557416	-1.422762
H	-2.033775	-2.318570	-1.381919
H	-3.795858	-0.120475	0.921851
H	-3.745545	-1.874588	0.754471
H	-3.909311	-0.848001	-0.675084
H	3.707251	-0.405234	2.117812
H	2.113979	-0.152013	1.394096
H	3.491969	-0.570962	0.372457
H	2.773547	-2.183907	3.686275
H	1.908408	-3.573957	3.022388
H	1.152753	-1.978411	3.008198
H	-2.474751	3.433777	1.875459
H	-1.029469	6.481181	-0.760973
H	0.926293	4.423288	-2.779074
H	-0.638890	4.495080	-3.572717
H	0.022481	5.932358	-2.804795
H	-3.015204	6.782550	1.166376
H	-1.431663	6.784154	1.924045
H	2.542134	-5.402498	-2.049284
H	0.996137	-5.307170	-2.839718
H	-0.588320	2.373394	-1.824451
H	-2.692219	5.714823	2.527199

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	1.383446
O2	C14	1.349960
O2	C9	1.405740
N3	C8	1.446035
N3	H28	1.006402
N3	C13	1.345272
N4	C13	1.333647
N4	C12	1.325492
N5	C12	1.312272
N5	C22	1.342410
N6	C13	1.331084
N6	C22	1.326042
N7	C22	1.340004
N7	H45	1.002413
N7	H46	1.002082
C8	C11	1.520156
C8	H25	1.091302
C8	C9	1.526693
C9	H27	1.098947
C9	H26	1.096454
C10	C15	1.520694
C10	C16	1.521234
C10	C12	1.516920
C11	H29	1.087673
C11	H30	1.089700
C11	H31	1.093154
C14	C17	1.386732
C14	C18	1.396336
C15	H32	1.090317
C15	H33	1.087878
C15	H34	1.090381
C16	H36	1.090367
C16	H35	1.090356
C16	H37	1.087821
C17	H47	1.082599
C17	C19	1.396958
C18	H38	1.083234
C18	C20	1.381796
C19	C21	1.383149
C19	C23	1.501556
C20	C21	1.396771
C20	C24	1.501101
C21	H39	1.084329
C23	H42	1.089016
C23	H40	1.091097
C23	H41	1.091221
C24	H44	1.090904
C24	H43	1.091125
C24	H48	1.088888

Total SCF energy

	Value	Units
Total Energy	-1111.26363971	Eh
Nuclear Repulsion	2047.80499443	Eh
Electronic Energy	-3159.06863414	Eh
One Electron Energy	-5581.61539024	Eh
Two Electron Energy	2422.54675611	Eh
Potential Energy	-2217.76190472	Eh
Kinetic Energy	1106.49826501	Eh
Virial Ratio	2.00430672
Dispersion correction	-0.020329100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.26610	11.36151	-0.90459
y	23.18649	-23.18136	0.00513
z	1.55934	-2.30942	-0.75007
μ [Debye]			2.98693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26363971	Eh
Final Single Point Energy	-1111.28396881
Nuclear Repulsion	2047.80499443	Eh
Dispersion correction	-0.020329100	Eh

Report data

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