triaziflam_CONF163_water

Title:	triaziflam_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371257
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_CONF163_water
F	2.551260	-1.958895	2.523438
O	-1.965478	1.243710	0.044209
N	-1.392856	-1.569686	-0.020854
N	0.728982	-2.092127	0.703645
N	2.195314	-3.157269	-0.798613
N	0.017428	-2.553685	-1.510734
N	1.484534	-3.577974	-2.928605
C	-1.754452	-0.837676	1.177670
C	-1.290808	0.609393	1.115702
C	2.945034	-2.755968	1.447121
C	-3.251464	-0.960416	1.412254
C	1.878462	-2.646981	0.376085
C	-0.181236	-2.077132	-0.282478
C	-1.700697	2.542013	-0.224344
C	3.025651	-4.190995	1.940040
C	4.286457	-2.237948	0.965484
C	-2.416053	3.098058	-1.288322
C	-0.788334	3.312320	0.481875
C	-2.220066	4.419736	-1.649897
C	-0.583156	4.648198	0.122865
C	-1.296587	5.188855	-0.935255
C	1.220398	-3.079256	-1.718988
C	-2.979481	5.024912	-2.793058
C	0.401615	5.476157	0.894298
H	-1.232076	-1.285003	2.022862
H	-1.515752	1.104342	2.066934
H	-0.206783	0.648481	0.966700
H	-2.023810	-1.505975	-0.805416
H	-3.531096	-1.998956	1.587830
H	-3.831679	-0.598306	0.562359
H	-3.545934	-0.382911	2.287949
H	2.056443	-4.546717	2.291710
H	3.740958	-4.270341	2.759631
H	3.358274	-4.852090	1.141895
H	4.672218	-2.855651	0.158338
H	5.009574	-2.262818	1.781334
H	4.211416	-1.212719	0.601282
H	-0.226099	2.902511	1.311626
H	-1.137319	6.224746	-1.213915
H	-2.306321	5.327956	-3.596770
H	-3.702998	4.326836	-3.212031
H	-3.520175	5.919108	-2.479441
H	1.384344	5.003058	0.920981
H	0.084188	5.605404	1.930547
H	2.408469	-3.910199	-3.143858
H	0.816902	-3.473685	-3.672892
H	-3.127407	2.482220	-1.827025
H	0.520047	6.467252	0.458410

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	1.396009
O2	C14	1.351969
O2	C9	1.416204
N3	C8	1.450190
N3	H28	1.008811
N3	C13	1.339392
N4	C12	1.317749
N4	C13	1.342073
N5	C12	1.319358
N5	C22	1.342996
N6	C13	1.332360
N6	C22	1.329184
N7	H45	1.005168
N7	C22	1.334789
N7	H46	1.005272
C8	C11	1.520243
C8	H25	1.089646
C8	C9	1.520794
C9	H27	1.094915
C9	H26	1.095635
C10	C12	1.515445
C10	C15	1.519464
C10	C16	1.516488
C11	H31	1.089526
C11	H29	1.089764
C11	H30	1.090915
C14	C17	1.397487
C14	C18	1.387272
C15	H33	1.090729
C15	H34	1.088448
C15	H32	1.090676
C16	H36	1.090471
C16	H37	1.090582
C16	H35	1.087131
C17	C19	1.384189
C17	H47	1.084196
C18	C20	1.398412
C18	H38	1.082838
C19	C23	1.499922
C19	C21	1.398238
C20	C21	1.385970
C20	C24	1.500133
C21	H39	1.084476
C23	H40	1.091299
C23	H42	1.091005
C23	H41	1.089186
C24	H44	1.091456
C24	H43	1.091005
C24	H48	1.089171

Solvation input


CPCM Dielectric	-0.03551365Eh
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	-1111.28636515	Eh
Nuclear Repulsion	2056.34846579	Eh
Electronic Energy	-3167.63483093	Eh
One Electron Energy	-5600.31804086	Eh
Two Electron Energy	2432.68320992	Eh
Potential Energy	-2217.73903050	Eh
Kinetic Energy	1106.45266535	Eh
Virial Ratio	2.00436865
Dispersion correction	-0.020076657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00646	4.08686	0.08040
y	13.77111	-14.02177	-0.25066
z	0.33983	-1.25316	-0.91333
μ [Debye]			2.41601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28636515	Eh
Final Single Point Energy	-1111.3064418
CPCM Dielectric	-0.03551365	Eh
Nuclear Repulsion	2056.34846579	Eh
Dispersion correction	-0.020076657	Eh

Report data

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