triaziflam_CONF185_water

Title:	triaziflam_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371247
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_CONF185_water
F	1.746625	-1.443658	2.847322
O	-2.155053	0.966595	-0.271347
N	-1.652790	-1.841570	-0.388647
N	0.354697	-1.961239	0.732849
N	2.268284	-2.628932	-0.464189
N	0.173208	-2.518071	-1.565106
N	2.049897	-3.214197	-2.662416
C	-2.367793	-1.200810	0.700735
C	-1.917642	0.235919	0.918133
C	2.511931	-2.061639	1.855813
C	-3.860634	-1.308690	0.435198
C	1.642367	-2.221297	0.623236
C	-0.340019	-2.107883	-0.406503
C	-1.600242	2.192154	-0.407706
C	2.924504	-3.425722	2.378817
C	3.703195	-1.163022	1.581822
C	-0.898965	2.844100	0.597207
C	-1.765352	2.800438	-1.654928
C	-0.341806	4.102647	0.353705
C	-1.222202	4.049889	-1.903409
C	-0.504712	4.692428	-0.890243
C	1.477040	-2.775248	-1.539731
C	0.407493	4.802310	1.449194
C	-1.389558	4.708366	-3.240842
H	-2.144749	-1.728860	1.630090
H	-2.473055	0.666203	1.759056
H	-0.856156	0.252270	1.176152
H	-2.117733	-1.876861	-1.283325
H	-4.171608	-2.351871	0.377032
H	-4.146334	-0.821105	-0.498262
H	-4.420194	-0.839533	1.243582
H	2.054548	-4.048975	2.590191
H	3.504350	-3.318065	3.296208
H	3.543650	-3.944864	1.649835
H	4.268392	-1.005459	2.500923
H	3.389136	-0.191327	1.198715
H	4.370678	-1.614723	0.852157
H	-2.316679	2.280024	-2.429851
H	-0.069654	5.667375	-1.080900
H	-0.275941	5.188848	2.207940
H	1.096966	4.126804	1.956573
H	0.981789	5.644971	1.066393
H	-1.886413	5.675034	-3.145575
H	-1.979812	4.095942	-3.921053
H	3.046708	-3.336636	-2.704037
H	1.520690	-3.258963	-3.516043
H	-0.769760	2.398090	1.575147
H	-0.423762	4.894618	-3.713397

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	1.396669
O2	C14	1.352185
O2	C9	1.416021
N3	C13	1.339630
N3	C8	1.452087
N3	H28	1.008894
N4	C13	1.342482
N4	C12	1.318233
N5	C12	1.319254
N5	C22	1.343230
N6	C13	1.331922
N6	C22	1.329196
N7	H46	1.005357
N7	H45	1.005165
N7	C22	1.334640
C8	H25	1.091919
C8	C9	1.521213
C8	C11	1.520106
C9	H27	1.092517
C9	H26	1.095801
C10	C16	1.517133
C10	C15	1.518049
C10	C12	1.516865
C11	H30	1.091197
C11	H29	1.090098
C11	H31	1.089358
C14	C17	1.388047
C14	C18	1.397438
C15	H33	1.090604
C15	H34	1.088239
C15	H32	1.090847
C16	H35	1.090422
C16	H36	1.090686
C16	H37	1.087188
C17	H47	1.082583
C17	C19	1.397734
C18	C20	1.384876
C18	H38	1.084112
C19	C21	1.386285
C19	C23	1.500358
C20	C21	1.397910
C20	C24	1.500109
C21	H39	1.084503
C23	H40	1.091874
C23	H41	1.090465
C23	H42	1.089234
C24	H43	1.091049
C24	H48	1.091219
C24	H44	1.089105

Solvation input


CPCM Dielectric	-0.03559273Eh
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	-1111.28527534	Eh
Nuclear Repulsion	2101.79507485	Eh
Electronic Energy	-3213.08035020	Eh
One Electron Energy	-5691.46202309	Eh
Two Electron Energy	2478.38167289	Eh
Potential Energy	-2217.73203841	Eh
Kinetic Energy	1106.44676307	Eh
Virial Ratio	2.00437302
Dispersion correction	-0.020660001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.92994	2.24367	0.31372
y	13.03368	-13.33483	-0.30115
z	-0.17297	-0.71258	-0.88555
μ [Debye]			2.50766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.28527534	Eh
Final Single Point Energy	-1111.30593534
CPCM Dielectric	-0.03559273	Eh
Nuclear Repulsion	2101.79507485	Eh
Dispersion correction	-0.020660001	Eh

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