triaziflam_CONF298_gas

Title:	triaziflam_CONF298_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371384
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_CONF298_gas
F	3.876915	-2.622526	1.334098
O	-1.961143	1.404231	0.347813
N	-1.556117	-2.077197	-0.640022
N	0.503644	-2.051377	0.369572
N	2.149653	-3.568001	-0.353952
N	0.004121	-3.571685	-1.373005
N	1.641139	-5.017628	-2.038967
C	-2.051526	-0.959931	0.134391
C	-1.527680	0.342298	-0.465542
C	2.647312	-1.998596	1.443920
C	-3.569690	-1.011362	0.183170
C	1.712673	-2.592534	0.407547
C	-0.312310	-2.580137	-0.543586
C	-1.577184	2.661703	0.043873
C	2.843924	-0.514063	1.179734
C	2.105727	-2.266289	2.839505
C	-0.772265	2.992864	-1.035663
C	-2.043031	3.662833	0.898955
C	-0.428419	4.326801	-1.267003
C	-1.709308	4.985327	0.678475
C	-0.898201	5.307347	-0.412288
C	1.243542	-4.023089	-1.233810
C	0.443362	4.672987	-2.439205
C	-2.201354	6.068912	1.593228
H	-1.653140	-1.050342	1.147034
H	-0.433508	0.301065	-0.507202
H	-1.902463	0.453117	-1.492794
H	-2.135131	-2.470722	-1.362890
H	-3.965017	-0.184791	0.768992
H	-3.910125	-1.941323	0.638172
H	-4.003788	-0.942096	-0.817557
H	3.526096	-0.087942	1.915953
H	1.895296	0.014637	1.241388
H	3.265430	-0.346690	0.188315
H	2.007199	-3.337176	3.019416
H	1.127181	-1.807242	2.964253
H	2.780500	-1.854982	3.590778
H	-2.669643	3.383970	1.737362
H	-0.632539	6.343307	-0.590898
H	-0.030801	4.396362	-3.382303
H	0.655899	5.740289	-2.479117
H	1.398597	4.147846	-2.392558
H	-1.369612	6.586596	2.073365
H	-2.842376	5.673995	2.379987
H	2.570536	-5.381820	-1.947375
H	1.005593	-5.406230	-2.709144
H	-0.398788	2.233984	-1.711312
H	-2.773381	6.818919	1.045141

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	1.383211
O2	C14	1.349459
O2	C9	1.406107
N3	C8	1.446869
N3	H28	1.006309
N3	C13	1.345104
N4	C13	1.333876
N4	C12	1.325158
N5	C12	1.312390
N5	C22	1.342495
N6	C13	1.330876
N6	C22	1.326388
N7	C22	1.339951
N7	H45	1.002399
N7	H46	1.002032
C8	C11	1.519818
C8	H25	1.091939
C8	C9	1.526478
C9	H26	1.095741
C9	H27	1.099086
C10	C15	1.520621
C10	C16	1.520734
C10	C12	1.516701
C11	H29	1.087516
C11	H30	1.089840
C11	H31	1.093020
C14	C18	1.396582
C14	C17	1.386708
C15	H32	1.090393
C15	H33	1.087759
C15	H34	1.090226
C16	H35	1.090355
C16	H36	1.088043
C16	H37	1.090368
C17	H47	1.082537
C17	C19	1.396831
C18	H38	1.083205
C18	C20	1.381656
C19	C21	1.383005
C19	C23	1.501301
C20	C21	1.396909
C20	C24	1.501013
C21	H39	1.084293
C23	H41	1.088990
C23	H40	1.091231
C23	H42	1.091065
C24	H43	1.091019
C24	H48	1.090928
C24	H44	1.088971

Total SCF energy

	Value	Units
Total Energy	-1111.26370793	Eh
Nuclear Repulsion	2060.71488936	Eh
Electronic Energy	-3171.97859729	Eh
One Electron Energy	-5607.44793564	Eh
Two Electron Energy	2435.46933835	Eh
Potential Energy	-2217.76699123	Eh
Kinetic Energy	1106.50328330	Eh
Virial Ratio	2.00430222
Dispersion correction	-0.020566662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.50010	10.63370	-0.86640
y	22.64642	-22.73621	-0.08980
z	1.74157	-2.44194	-0.70037
μ [Debye]			2.84094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.26370793	Eh
Final Single Point Energy	-1111.28427459
Nuclear Repulsion	2060.71488936	Eh
Dispersion correction	-0.020566662	Eh

Report data

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