triaziflam_CONF328_gas

Title:	triaziflam_CONF328_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371378
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_CONF328_gas
F	4.020542	-3.072064	1.019871
O	-1.673409	1.540984	0.615637
N	-1.459729	-1.913585	-0.511133
N	0.666422	-2.111476	0.337224
N	2.088526	-3.766924	-0.543189
N	-0.110436	-3.517616	-1.401073
N	1.316055	-5.100849	-2.222267
C	-1.822779	-0.814991	0.356148
C	-1.361949	0.497292	-0.273512
C	2.872574	-2.339375	1.263598
C	-3.322613	-0.841026	0.605369
C	1.810907	-2.777741	0.273072
C	-0.263768	-2.528576	-0.523069
C	-1.523286	2.820407	0.212624
C	3.201047	-0.867102	1.074486
C	2.409210	-2.644560	2.679795
C	-1.962438	3.795277	1.110698
C	-0.976612	3.197223	-1.004650
C	-1.865424	5.136806	0.793944
C	-0.876865	4.550490	-1.336102
C	-1.321837	5.504711	-0.438885
C	1.081932	-4.096164	-1.367110
C	-2.347565	6.190902	1.747796
C	-0.289739	4.946427	-2.660052
H	-1.294155	-0.946552	1.301898
H	-0.283272	0.450568	-0.464321
H	-1.870604	0.635435	-1.237556
H	-2.126813	-2.243398	-1.188390
H	-3.620309	-1.783313	1.064582
H	-3.882856	-0.723610	-0.325848
H	-3.620188	-0.033007	1.269526
H	3.969400	-0.559165	1.784113
H	2.316923	-0.253980	1.234889
H	3.571648	-0.675703	0.067201
H	3.174953	-2.352242	3.398977
H	2.212864	-3.709770	2.804422
H	1.495254	-2.099882	2.907499
H	-0.617516	2.459174	-1.710783
H	-1.245347	6.555554	-0.695053
H	-2.661345	5.762557	2.698454
H	-1.567168	6.923892	1.956097
H	-3.198249	6.735675	1.334907
H	-0.863427	4.529740	-3.489399
H	0.734932	4.586336	-2.764050
H	2.209034	-5.556198	-2.212682
H	0.601896	-5.395833	-2.860116
H	-2.383833	3.481633	2.058056
H	-0.272495	6.028245	-2.783626

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	1.383498
O2	C14	1.349770
O2	C9	1.406018
N3	C8	1.445991
N3	H28	1.006208
N3	C13	1.344871
N4	C13	1.333915
N4	C12	1.325847
N5	C12	1.312188
N5	C22	1.341818
N6	C22	1.325750
N6	C13	1.331391
N7	C22	1.339962
N7	H45	1.002420
N7	H46	1.001943
C8	C11	1.520622
C8	H25	1.091419
C8	C9	1.526736
C9	H27	1.098724
C9	H26	1.096419
C10	C15	1.520278
C10	C16	1.521006
C10	C12	1.516721
C11	H31	1.087451
C11	H29	1.089681
C11	H30	1.093080
C14	C18	1.386578
C14	C17	1.396339
C15	H32	1.090304
C15	H33	1.087806
C15	H34	1.090230
C16	H35	1.090429
C16	H36	1.090301
C16	H37	1.088044
C17	H47	1.083251
C17	C19	1.381827
C18	H38	1.082723
C18	C20	1.396833
C19	C21	1.396678
C19	C23	1.501137
C20	C21	1.383306
C20	C24	1.501442
C21	H39	1.084317
C23	H41	1.090726
C23	H42	1.091292
C23	H40	1.088893
C24	H48	1.088989
C24	H44	1.091069
C24	H43	1.091129

Total SCF energy

	Value	Units
Total Energy	-1111.26342770	Eh
Nuclear Repulsion	2041.78399781	Eh
Electronic Energy	-3153.04742550	Eh
One Electron Energy	-5569.57739676	Eh
Two Electron Energy	2416.52997126	Eh
Potential Energy	-2217.76399323	Eh
Kinetic Energy	1106.50056553	Eh
Virial Ratio	2.00430444
Dispersion correction	-0.020258269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.16368	11.16988	-0.99380
y	23.54480	-23.52219	0.02261
z	2.75038	-3.38918	-0.63880
μ [Debye]			3.00344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2634277	Eh
Final Single Point Energy	-1111.28368596
Nuclear Repulsion	2041.78399781	Eh
Dispersion correction	-0.020258269	Eh

Report data

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