triaziflam_CONF176_water

Title:	triaziflam_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371252
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_CONF176_water
F	2.725680	-2.775828	2.833089
O	-1.760651	1.663729	-0.032885
N	-0.453717	-0.860189	-0.080821
N	1.187696	-2.193000	0.841080
N	2.224820	-3.795977	-0.537524
N	0.502866	-2.427423	-1.417592
N	1.531654	-4.006456	-2.704528
C	-0.754866	-0.148672	1.144786
C	-0.741403	1.349412	0.900627
C	2.939024	-3.623737	1.744488
C	-2.058833	-0.633690	1.765910
C	2.052036	-3.159156	0.605595
C	0.432561	-1.853716	-0.216577
C	-1.917538	2.951442	-0.420831
C	2.543776	-5.024357	2.176840
C	4.406342	-3.528683	1.368579
C	-2.943209	3.190145	-1.340026
C	-1.134409	4.000764	0.037903
C	-3.187794	4.473391	-1.799020
C	-1.373218	5.299776	-0.421310
C	-2.393323	5.524795	-1.331872
C	1.413927	-3.388474	-1.527240
C	-4.289133	4.745444	-2.780612
C	-0.518735	6.427093	0.078706
H	0.058829	-0.340577	1.842458
H	-0.911526	1.869840	1.849021
H	0.238424	1.654011	0.519020
H	-1.051670	-0.691228	-0.875918
H	-1.983759	-1.688375	2.030013
H	-2.901995	-0.520365	1.084056
H	-2.282438	-0.076212	2.676168
H	2.706043	-5.736246	1.370429
H	1.491710	-5.067511	2.461966
H	3.146298	-5.338643	3.029916
H	5.029579	-3.792870	2.223389
H	4.671284	-2.521228	1.045260
H	4.640651	-4.215765	0.559030
H	-0.335716	3.839277	0.750584
H	-2.579431	6.531903	-1.688362
H	-3.907620	5.240131	-3.675040
H	-4.788632	3.829215	-3.092343
H	-5.044191	5.406551	-2.352056
H	-0.578910	6.518968	1.164256
H	-0.820737	7.379879	-0.353786
H	2.258548	-4.685795	-2.847170
H	0.999000	-3.691073	-3.496472
H	-3.546050	2.359866	-1.689934
H	0.532042	6.267442	-0.168269

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	1.396251
O2	C9	1.417429
O2	C14	1.354002
N3	C13	1.338288
N3	H28	1.009096
N3	C8	1.448813
N4	C12	1.317571
N4	C13	1.343124
N5	C12	1.319893
N5	C22	1.342812
N6	C22	1.328787
N6	C13	1.332861
N7	H46	1.005168
N7	H45	1.005099
N7	C22	1.334829
C8	C11	1.523603
C8	C9	1.517910
C8	H25	1.088886
C9	H26	1.095097
C9	H27	1.094744
C10	C16	1.517684
C10	C15	1.518185
C10	C12	1.516463
C11	H30	1.090270
C11	H29	1.089838
C11	H31	1.090573
C14	C17	1.397820
C14	C18	1.387373
C15	H32	1.087849
C15	H33	1.090872
C15	H34	1.090664
C16	H36	1.090731
C16	H37	1.087360
C16	H35	1.090376
C17	H47	1.084074
C17	C19	1.384636
C18	C20	1.398334
C18	H38	1.082545
C19	C21	1.398164
C19	C23	1.500161
C20	C21	1.385774
C20	C24	1.500334
C21	H39	1.084430
C23	H41	1.089106
C23	H40	1.090994
C23	H42	1.091254
C24	H44	1.089062
C24	H43	1.091092
C24	H48	1.091154

Solvation input


CPCM Dielectric	-0.03501635Eh
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	-1111.28599011	Eh
Nuclear Repulsion	2011.45655028	Eh
Electronic Energy	-3122.74254039	Eh
One Electron Energy	-5510.28266975	Eh
Two Electron Energy	2387.54012937	Eh
Potential Energy	-2217.72645910	Eh
Kinetic Energy	1106.44046900	Eh
Virial Ratio	2.00437938
Dispersion correction	-0.019704496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05917	7.13533	0.07615
y	14.28875	-14.27858	0.01017
z	-0.48502	-0.54004	-1.02507
μ [Debye]			2.61282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28599011	Eh
Final Single Point Energy	-1111.3056946
CPCM Dielectric	-0.03501635	Eh
Nuclear Repulsion	2011.45655028	Eh
Dispersion correction	-0.019704496	Eh

Report data

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