triaziflam_CONF91_water

Title:	triaziflam_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371193
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_CONF91_water
F	3.567620	-2.185494	2.222847
O	-2.760658	1.250407	0.647838
N	-1.453235	-1.216601	-0.540857
N	0.330714	-1.684373	0.829127
N	2.503039	-1.650686	-0.076617
N	0.630731	-1.194292	-1.466573
N	2.755911	-1.180052	-2.297068
C	-2.412712	-1.177255	0.547143
C	-2.338290	0.105478	1.372187
C	2.172037	-2.189191	2.277098
C	-3.803436	-1.414902	-0.018845
C	1.645543	-1.809003	0.906753
C	-0.130085	-1.360757	-0.384771
C	-1.906226	1.916090	-0.173486
C	1.754167	-1.173443	3.323920
C	1.731062	-3.598388	2.628842
C	-0.523759	1.905251	-0.052740
C	-2.512095	2.689652	-1.165579
C	0.258938	2.655939	-0.932109
C	-1.745568	3.446804	-2.037584
C	-0.354993	3.416915	-1.916653
C	1.934474	-1.340669	-1.259036
C	1.752843	2.628030	-0.796279
C	-2.393805	4.284050	-3.100131
H	-2.177249	-1.987772	1.239524
H	-3.032459	0.014735	2.209073
H	-1.342584	0.234777	1.800235
H	-1.754279	-0.852738	-1.432939
H	-4.070257	-0.671572	-0.771562
H	-4.549099	-1.369942	0.774367
H	-3.869474	-2.398860	-0.482055
H	2.092501	-0.170345	3.060276
H	2.178293	-1.437917	4.293138
H	0.671589	-1.148147	3.426482
H	0.646305	-3.657391	2.688186
H	2.138043	-3.890973	3.597389
H	2.069292	-4.316072	1.880069
H	-3.592916	2.691826	-1.249207
H	0.253768	3.995753	-2.602381
H	2.071786	3.058187	0.154711
H	2.135229	1.606684	-0.826632
H	2.238030	3.189889	-1.593121
H	-2.189478	5.344769	-2.944825
H	-3.475048	4.153320	-3.111521
H	3.749674	-1.266309	-2.174665
H	2.395153	-0.923338	-3.199593
H	-0.026787	1.322000	0.712236
H	-2.015370	4.030785	-4.091382

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	1.396642
O2	C14	1.359324
O2	C9	1.419133
N3	C8	1.451168
N3	H28	1.009373
N3	C13	1.340101
N4	C12	1.323002
N4	C13	1.338137
N5	C22	1.348144
N5	C12	1.314298
N6	C22	1.328248
N6	C13	1.332984
N7	H45	1.004981
N7	H46	1.005286
N7	C22	1.333442
C8	C9	1.526971
C8	H25	1.091683
C8	C11	1.520175
C9	H27	1.091501
C9	H26	1.091093
C10	C16	1.517900
C10	C12	1.516438
C10	C15	1.517299
C11	H29	1.091016
C11	H31	1.089540
C11	H30	1.089596
C14	C17	1.387772
C14	C18	1.396325
C15	H32	1.090955
C15	H34	1.087720
C15	H33	1.090510
C16	H36	1.090561
C16	H35	1.087980
C16	H37	1.090931
C17	H47	1.082752
C17	C19	1.396222
C18	H38	1.084054
C18	C20	1.386086
C19	C23	1.500327
C19	C21	1.387560
C20	C21	1.396143
C20	C24	1.500066
C21	H39	1.084374
C23	H41	1.091003
C23	H40	1.091394
C23	H42	1.089059
C24	H43	1.091327
C24	H44	1.089177
C24	H48	1.090841

Solvation input


CPCM Dielectric	-0.03710085Eh
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	-1111.28324707	Eh
Nuclear Repulsion	2194.81951064	Eh
Electronic Energy	-3306.10275771	Eh
One Electron Energy	-5876.64004865	Eh
Two Electron Energy	2570.53729094	Eh
Potential Energy	-2217.72441444	Eh
Kinetic Energy	1106.44116736	Eh
Virial Ratio	2.00437626
Dispersion correction	-0.025783456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08149	11.23586	-0.84563
y	7.53897	-7.60374	-0.06477
z	-0.46175	-0.13923	-0.60098
μ [Debye]			2.64208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28324707	Eh
Final Single Point Energy	-1111.30903053
CPCM Dielectric	-0.03710085	Eh
Nuclear Repulsion	2194.81951064	Eh
Dispersion correction	-0.025783456	Eh

Report data

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