triaziflam_CONF328_water

Title:	triaziflam_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371210
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_water
F	4.018677	-3.145294	1.155643
O	-1.709066	1.581912	0.548530
N	-1.396364	-1.881612	-0.532098
N	0.696382	-2.126997	0.394936
N	2.163133	-3.718836	-0.531039
N	0.008482	-3.402624	-1.477182
N	1.475855	-4.919444	-2.346270
C	-1.786474	-0.785464	0.329430
C	-1.440213	0.530556	-0.360148
C	2.842871	-2.441265	1.423475
C	-3.267522	-0.893402	0.651555
C	1.839473	-2.790718	0.341609
C	-0.195864	-2.477020	-0.539193
C	-1.571035	2.862741	0.133750
C	3.183265	-0.963032	1.410506
C	2.330026	-2.901286	2.776764
C	-1.864133	3.842413	1.086335
C	-1.167046	3.229775	-1.141401
C	-1.757973	5.185109	0.767332
C	-1.060802	4.584015	-1.474144
C	-1.355721	5.546553	-0.521839
C	1.199443	-3.988400	-1.432923
C	-2.068240	6.243316	1.783921
C	-0.632127	4.972027	-2.858231
H	-1.209343	-0.861955	1.250733
H	-0.383751	0.536615	-0.650244
H	-2.041487	0.634932	-1.270913
H	-2.028025	-2.131695	-1.278352
H	-3.486104	-1.835519	1.153450
H	-3.872448	-0.841062	-0.256165
H	-3.586315	-0.088541	1.311671
H	3.949445	-0.750247	2.156463
H	2.308171	-0.363591	1.649478
H	3.554275	-0.647512	0.434561
H	3.076911	-2.709304	3.547909
H	2.102860	-3.968042	2.772934
H	1.423760	-2.363762	3.047732
H	-0.929698	2.487024	-1.892730
H	-1.271819	6.596535	-0.779629
H	-2.347553	5.810369	2.743336
H	-1.209366	6.895483	1.949163
H	-2.890388	6.880257	1.453638
H	-1.333688	4.602930	-3.608164
H	0.344249	4.551672	-3.104122
H	2.362829	-5.391906	-2.334848
H	0.794327	-5.175693	-3.039295
H	-2.175824	3.540064	2.079533
H	-0.567192	6.053548	-2.968515

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	1.396392
O2	C14	1.353373
O2	C9	1.415389
N3	C8	1.447742
N3	H28	1.009174
N3	C13	1.340060
N4	C13	1.338363
N4	C12	1.322886
N5	C12	1.314410
N5	C22	1.347130
N6	C13	1.333538
N6	C22	1.327961
N7	C22	1.333210
N7	H45	1.005024
N7	H46	1.005200
C8	C11	1.519513
C8	H25	1.089830
C8	C9	1.525557
C9	H27	1.096320
C9	H26	1.095584
C10	C15	1.516974
C10	C16	1.518559
C10	C12	1.516364
C11	H31	1.088661
C11	H29	1.089615
C11	H30	1.092076
C14	C18	1.387058
C14	C17	1.397527
C15	H34	1.090720
C15	H32	1.090303
C15	H33	1.087302
C16	H35	1.090577
C16	H36	1.090682
C16	H37	1.087968
C17	H47	1.083978
C17	C19	1.384148
C18	H38	1.082824
C18	C20	1.398561
C19	C21	1.398002
C19	C23	1.499840
C20	C21	1.385764
C20	C24	1.500004
C21	H39	1.084416
C23	H41	1.091005
C23	H42	1.091196
C23	H40	1.089007
C24	H48	1.089067
C24	H44	1.091087
C24	H43	1.091247

Solvation input


CPCM Dielectric	-0.03770762Eh
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	-1111.28612111	Eh
Nuclear Repulsion	2033.81546012	Eh
Electronic Energy	-3145.10158123	Eh
One Electron Energy	-5554.62020063	Eh
Two Electron Energy	2409.51861939	Eh
Potential Energy	-2217.73063826	Eh
Kinetic Energy	1106.44451715	Eh
Virial Ratio	2.00437582
Dispersion correction	-0.020029299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.53135	11.14515	-1.38621
y	23.00449	-22.82981	0.17468
z	2.96050	-4.05276	-1.09226
μ [Debye]			4.50775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28612111	Eh
Final Single Point Energy	-1111.30615041
CPCM Dielectric	-0.03770762	Eh
Nuclear Repulsion	2033.81546012	Eh
Dispersion correction	-0.020029299	Eh

Report data

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