triaziflam_CONF78_gas

Title:	triaziflam_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371372
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_CONF78_gas
F	2.521488	-0.014628	0.172011
O	-2.475851	1.581616	-0.722265
N	-1.718020	-2.001095	-0.269775
N	0.543949	-1.608697	-0.272890
N	1.983379	-3.344527	-0.948746
N	-0.357782	-3.700715	-0.935171
N	1.083270	-5.342535	-1.595196
C	-2.059013	-0.667777	0.185356
C	-1.973026	0.299940	-1.002719
C	2.951412	-1.248878	-0.294511
C	-3.444502	-0.694431	0.810199
C	1.731056	-2.122039	-0.515510
C	-0.475309	-2.449008	-0.500029
C	-1.766091	2.451261	0.034109
C	3.854429	-1.861485	0.762890
C	3.677117	-1.021681	-1.610329
C	-2.420735	3.645206	0.326117
C	-0.474092	2.231510	0.501574
C	-1.798671	4.624981	1.082199
C	0.157885	3.212062	1.265010
C	-0.506870	4.397629	1.546489
C	0.891674	-4.093922	-1.144350
C	-2.516019	5.900194	1.418428
C	1.544429	2.987672	1.797518
H	-1.332856	-0.377262	0.946744
H	-0.943578	0.337483	-1.374179
H	-2.599890	-0.085031	-1.810605
H	-2.460123	-2.646323	-0.485651
H	-3.477568	-1.402543	1.638498
H	-4.208577	-0.980108	0.082929
H	-3.713644	0.284721	1.199818
H	3.324824	-1.980240	1.708568
H	4.721522	-1.222679	0.934130
H	4.202348	-2.840942	0.441867
H	3.022858	-0.541991	-2.339046
H	4.015360	-1.968471	-2.026106
H	4.544650	-0.379112	-1.456321
H	0.062695	1.315565	0.282699
H	-0.009918	5.159229	2.137786
H	-1.853980	6.762885	1.341808
H	-3.364028	6.071926	0.756688
H	-2.898449	5.876509	2.440766
H	2.201251	3.822844	1.550944
H	1.992914	2.081633	1.398299
H	2.015531	-5.682887	-1.733517
H	0.299950	-5.953527	-1.726659
H	-3.423949	3.797653	-0.053534
H	1.534079	2.898680	2.885412

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	1.387750
O2	C14	1.353567
O2	C9	1.405055
N3	C13	1.340885
N3	H28	1.006796
N3	C8	1.449537
N4	C12	1.315906
N4	C13	1.340374
N5	C12	1.321301
N5	C22	1.338534
N6	C13	1.330388
N6	C22	1.326464
N7	H45	1.002039
N7	C22	1.341270
N7	H46	1.002090
C8	C11	1.520105
C8	H25	1.091519
C8	C9	1.534729
C9	H26	1.095059
C9	H27	1.092630
C10	C16	1.519751
C10	C12	1.516746
C10	C15	1.519481
C11	H30	1.092860
C11	H31	1.087648
C11	H29	1.090227
C14	C17	1.392599
C14	C18	1.391429
C15	H32	1.090363
C15	H34	1.087860
C15	H33	1.090526
C16	H35	1.090498
C16	H37	1.090517
C16	H36	1.087975
C17	H47	1.083427
C17	C19	1.385129
C18	H38	1.083975
C18	C20	1.394171
C19	C21	1.391404
C19	C23	1.501268
C20	C24	1.502138
C20	C21	1.388056
C21	H39	1.084725
C23	H41	1.089271
C23	H40	1.090139
C23	H42	1.091782
C24	H43	1.090746
C24	H44	1.086932
C24	H48	1.091577

Total SCF energy

	Value	Units
Total Energy	-1111.26356483	Eh
Nuclear Repulsion	2124.02161575	Eh
Electronic Energy	-3235.28518058	Eh
One Electron Energy	-5734.54320790	Eh
Two Electron Energy	2499.25802732	Eh
Potential Energy	-2217.75699485	Eh
Kinetic Energy	1106.49343002	Eh
Virial Ratio	2.00431104
Dispersion correction	-0.022554639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80923	0.91401	0.10478
y	11.49054	-13.02592	-1.53537
z	6.25076	-6.46594	-0.21518
μ [Debye]			3.94974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26356483	Eh
Final Single Point Energy	-1111.28611947
Nuclear Repulsion	2124.02161575	Eh
Dispersion correction	-0.022554639	Eh

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