triaziflam_CONF93_gas

Title:	triaziflam_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371362
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_CONF93_gas
F	3.874707	-2.848470	1.096028
O	-2.277975	1.438766	1.556789
N	-1.470900	-0.965445	-0.195053
N	0.513050	-1.776627	0.636761
N	2.377196	-1.905706	-0.794190
N	0.314404	-1.059704	-1.609306
N	2.166908	-1.156032	-2.939517
C	-2.118589	-0.970210	1.099397
C	-1.719707	0.216157	1.980460
C	2.564458	-2.678334	1.506642
C	-3.624835	-1.057488	0.903049
C	1.774957	-2.074770	0.359415
C	-0.179062	-1.276543	-0.391407
C	-1.750753	2.124983	0.513763
C	2.565415	-1.740267	2.702924
C	1.997611	-4.046851	1.852576
C	-2.624170	3.006033	-0.123250
C	-0.435412	2.028193	0.083777
C	-2.193962	3.784533	-1.184341
C	0.005525	2.792812	-0.995144
C	-0.874405	3.664590	-1.617774
C	1.591123	-1.383050	-1.748621
C	-3.128278	4.747462	-1.858011
C	1.417141	2.638618	-1.481349
H	-1.777562	-1.863073	1.628961
H	-2.119644	0.050232	2.983070
H	-0.631390	0.260307	2.078460
H	-1.911514	-0.470828	-0.954216
H	-4.138297	-1.065175	1.864006
H	-3.889396	-1.971265	0.372219
H	-4.010957	-0.209328	0.336245
H	3.008850	-0.778188	2.444275
H	3.143799	-2.172504	3.519881
H	1.550117	-1.565825	3.052556
H	0.958143	-3.961816	2.163047
H	2.567525	-4.497109	2.665893
H	2.043703	-4.715703	0.992709
H	0.267074	1.360050	0.565757
H	-0.531272	4.260444	-2.456199
H	-3.126757	4.613483	-2.940446
H	-4.153130	4.625568	-1.509912
H	-2.836210	5.780512	-1.661681
H	1.550463	1.680790	-1.987652
H	2.130442	2.668244	-0.656809
H	3.106217	-1.471233	-3.094420
H	1.603851	-0.861058	-3.714922
H	-3.646185	3.074166	0.229979
H	1.688913	3.426365	-2.182981

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	1.383583
O2	C14	1.355271
O2	C9	1.409231
N3	C8	1.447455
N3	H28	1.007529
N3	C13	1.343199
N4	C12	1.325979
N4	C13	1.336500
N5	C12	1.312280
N5	C22	1.342393
N6	C22	1.324376
N6	C13	1.331843
N7	C22	1.342125
N7	H45	1.002820
N7	H46	1.002644
C8	H25	1.092676
C8	C9	1.530636
C8	C11	1.521495
C9	H27	1.093612
C9	H26	1.092111
C10	C15	1.520217
C10	C16	1.521126
C10	C12	1.517805
C11	H31	1.090749
C11	H30	1.089386
C11	H29	1.089560
C14	C18	1.387220
C14	C17	1.394594
C15	H34	1.087889
C15	H33	1.090310
C15	H32	1.090472
C16	H35	1.088171
C16	H36	1.090421
C16	H37	1.090348
C17	C19	1.384578
C17	H47	1.083479
C18	C20	1.393965
C18	H38	1.082685
C19	C21	1.394088
C19	C23	1.501336
C20	C24	1.500943
C20	C21	1.386341
C21	H39	1.084315
C23	H41	1.089198
C23	H42	1.091348
C23	H40	1.090696
C24	H44	1.090661
C24	H48	1.089354
C24	H43	1.091582

Total SCF energy

	Value	Units
Total Energy	-1111.25934840	Eh
Nuclear Repulsion	2182.35158253	Eh
Electronic Energy	-3293.61093093	Eh
One Electron Energy	-5850.71097795	Eh
Two Electron Energy	2557.10004702	Eh
Potential Energy	-2217.75895742	Eh
Kinetic Energy	1106.49960901	Eh
Virial Ratio	2.00430162
Dispersion correction	-0.025422476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.30035	11.57573	-0.72462
y	8.66818	-8.70908	-0.04090
z	2.48159	-2.92442	-0.44283
μ [Debye]			2.16104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2593484	Eh
Final Single Point Energy	-1111.28477088
Nuclear Repulsion	2182.35158253	Eh
Dispersion correction	-0.025422476	Eh

Report data

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