triaziflam_CONF77_octanol

Title:	triaziflam_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371277
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_CONF77_octanol
F	2.512876	0.102795	-0.200511
O	-2.497326	1.593204	-0.699555
N	-1.709993	-1.996610	-0.274722
N	0.552214	-1.583732	-0.325348
N	1.993573	-3.323415	-0.984284
N	-0.341510	-3.701770	-0.904220
N	1.102917	-5.357400	-1.524178
C	-2.072139	-0.669618	0.184328
C	-2.004918	0.301908	-1.000161
C	2.958315	-1.206891	-0.400474
C	-3.460506	-0.726979	0.799144
C	1.739293	-2.091177	-0.588022
C	-0.468072	-2.437396	-0.507147
C	-1.780058	2.445522	0.068829
C	3.716369	-1.635403	0.843622
C	3.837318	-1.198787	-1.636894
C	-2.428882	3.637076	0.394677
C	-0.485193	2.212049	0.518958
C	-1.796079	4.595811	1.170985
C	0.156180	3.167980	1.309540
C	-0.501110	4.349265	1.626553
C	0.906953	-4.099325	-1.126013
C	-2.487034	5.881414	1.518474
C	1.531748	2.902008	1.848129
H	-1.359980	-0.367268	0.954454
H	-0.987704	0.348888	-1.400102
H	-2.651808	-0.071737	-1.796467
H	-2.454065	-2.652784	-0.457370
H	-4.212715	-1.021560	0.063586
H	-3.751553	0.240068	1.205226
H	-3.487906	-1.444782	1.619337
H	3.077793	-1.609788	1.727933
H	4.568874	-0.976826	1.015282
H	4.093001	-2.650657	0.728858
H	4.234501	-2.191084	-1.835804
H	4.680149	-0.522076	-1.492141
H	3.283785	-0.873387	-2.518173
H	0.044500	1.299996	0.272222
H	-0.000727	5.090795	2.240525
H	-2.524004	6.032686	2.598687
H	-1.960804	6.739757	1.096453
H	-3.510133	5.904947	1.144713
H	2.056872	2.144057	1.270051
H	1.482302	2.543799	2.879154
H	2.034231	-5.698593	-1.687033
H	0.325726	-5.985747	-1.632400
H	-3.436701	3.805210	0.031788
H	2.142592	3.805089	1.853122

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	1.397741
O2	C14	1.353268
O2	C9	1.414311
N3	C13	1.338163
N3	H28	1.008746
N3	C8	1.450098
N4	C12	1.317442
N4	C13	1.342675
N5	C12	1.319126
N5	C22	1.342709
N6	C13	1.331288
N6	C22	1.328872
N7	H45	1.005127
N7	C22	1.334050
N7	H46	1.005265
C8	C11	1.519491
C8	H25	1.091641
C8	C9	1.533426
C9	H26	1.094022
C9	H27	1.091870
C10	C16	1.517052
C10	C12	1.517613
C10	C15	1.518566
C11	H29	1.092539
C11	H30	1.088481
C11	H31	1.090279
C14	C17	1.395332
C14	C18	1.390612
C15	H32	1.091073
C15	H34	1.088928
C15	H33	1.090851
C16	H37	1.090384
C16	H36	1.090530
C16	H35	1.087186
C17	H47	1.084277
C17	C19	1.386458
C18	H38	1.083187
C18	C20	1.396490
C19	C23	1.500314
C19	C21	1.394730
C20	C24	1.501002
C20	C21	1.388511
C21	H39	1.084994
C23	H41	1.091683
C23	H40	1.091380
C23	H42	1.089487
C24	H48	1.090280
C24	H43	1.088310
C24	H44	1.092598

Solvation input


CPCM Dielectric	-0.02933320Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29567373	Eh
Nuclear Repulsion	2123.30350410	Eh
Electronic Energy	-3234.59917782	Eh
One Electron Energy	-5734.25124846	Eh
Two Electron Energy	2499.65207064	Eh
Potential Energy	-2217.72431147	Eh
Kinetic Energy	1106.42863774	Eh
Virial Ratio	2.00439887
Dispersion correction	-0.022607236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78570	0.84034	0.05463
y	10.92088	-12.90808	-1.98720
z	7.73699	-7.76578	-0.02879
μ [Debye]			5.05350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29567373	Eh
Final Single Point Energy	-1111.31828096
CPCM Dielectric	-0.0293332	Eh
Nuclear Repulsion	2123.3035041	Eh
Dispersion correction	-0.022607236	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License