triaziflam_CONF125_water

Title:	triaziflam_CONF125_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371266
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_CONF125_water
F	4.093150	-2.004666	0.115710
O	-3.039328	1.548848	-0.068618
N	-1.679447	-1.843771	-0.507723
N	0.559368	-1.663785	-0.007790
N	2.049284	-3.271353	-0.863081
N	-0.271651	-3.425192	-1.349619
N	1.212289	-4.960207	-2.152165
C	-2.071014	-0.676375	0.253273
C	-2.728660	0.321572	-0.703191
C	2.879137	-1.476427	0.560221
C	-2.991530	-1.058106	1.402973
C	1.759791	-2.191326	-0.171285
C	-0.432549	-2.319805	-0.621718
C	-2.068293	2.481799	0.111485
C	2.888608	0.008792	0.252954
C	2.770749	-1.756012	2.049462
C	-2.460873	3.627042	0.803845
C	-0.763929	2.369035	-0.359249
C	-1.564449	4.663764	1.019558
C	0.144048	3.408022	-0.149675
C	-0.262336	4.545979	0.534818
C	0.981524	-3.857516	-1.439322
C	-1.982674	5.895618	1.766682
C	1.554821	3.287658	-0.648098
H	-1.159794	-0.238004	0.656376
H	-2.103611	0.478332	-1.586300
H	-3.683875	-0.077801	-1.051782
H	-2.412972	-2.385492	-0.940996
H	-3.891938	-1.556209	1.037390
H	-3.300377	-0.180838	1.971155
H	-2.485061	-1.734200	2.091684
H	2.989339	0.191277	-0.817879
H	3.720278	0.492547	0.766473
H	1.967262	0.477566	0.590745
H	2.791993	-2.827451	2.253915
H	1.840823	-1.354530	2.447592
H	3.596490	-1.285193	2.584264
H	-0.427443	1.492454	-0.897168
H	0.442533	5.354962	0.694062
H	-1.437878	5.988596	2.707783
H	-1.774842	6.798311	1.190696
H	-3.046428	5.884849	1.999817
H	1.661616	2.473981	-1.364274
H	2.247594	3.095155	0.173537
H	2.147848	-5.312713	-2.254210
H	0.457947	-5.434697	-2.617375
H	-3.479571	3.704548	1.166303
H	1.884158	4.207269	-1.132619

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	1.396587
O2	C14	1.358581
O2	C9	1.416123
N3	C8	1.447499
N3	C13	1.339536
N3	H28	1.009577
N4	C12	1.321380
N4	C13	1.338346
N5	C12	1.314856
N5	C22	1.347498
N6	C13	1.333270
N6	C22	1.328683
N7	H45	1.004960
N7	C22	1.333164
N7	H46	1.005283
C8	C11	1.521472
C8	H25	1.088569
C8	C9	1.530758
C9	H26	1.093225
C9	H27	1.092451
C10	C12	1.516284
C10	C16	1.519130
C10	C15	1.516700
C11	H31	1.089925
C11	H30	1.089870
C11	H29	1.092013
C14	C18	1.391284
C14	C17	1.394655
C15	H33	1.090594
C15	H34	1.087534
C15	H32	1.090931
C16	H36	1.088328
C16	H35	1.090978
C16	H37	1.090657
C17	C19	1.387408
C17	H47	1.084033
C18	H38	1.082115
C18	C20	1.395649
C19	C21	1.394398
C19	C23	1.500190
C20	C21	1.388749
C20	C24	1.501064
C21	H39	1.084736
C23	H41	1.090784
C23	H40	1.091384
C23	H42	1.089055
C24	H44	1.091822
C24	H43	1.089212
C24	H48	1.090371

Solvation input


CPCM Dielectric	-0.03773073Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.28366320	Eh
Nuclear Repulsion	2111.48572655	Eh
Electronic Energy	-3222.76938975	Eh
One Electron Energy	-5709.78510581	Eh
Two Electron Energy	2487.01571606	Eh
Potential Energy	-2217.71833677	Eh
Kinetic Energy	1106.43467356	Eh
Virial Ratio	2.00438254
Dispersion correction	-0.023048073	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.04491	5.94254	-1.10237
y	18.91053	-19.31150	-0.40096
z	9.03417	-9.29552	-0.26134
μ [Debye]			3.05471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.2836632	Eh
Final Single Point Energy	-1111.30671128
CPCM Dielectric	-0.03773073	Eh
Nuclear Repulsion	2111.48572655	Eh
Dispersion correction	-0.023048073	Eh

Report data

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