triaziflam_CONF247_octanol

Title:	triaziflam_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371312
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_CONF247_octanol
F	3.588794	-4.203873	1.488755
O	-1.745659	1.456292	-0.099126
N	-1.173253	-1.343868	-0.008298
N	0.846171	-2.127484	0.763258
N	2.033349	-3.677011	-0.549720
N	-0.030054	-2.806094	-1.327806
N	1.174661	-4.291655	-2.574617
C	-1.446686	-0.533990	1.161105
C	-0.997699	0.906010	0.967259
C	2.966218	-2.953336	1.565622
C	-2.920683	-0.641216	1.525479
C	1.862624	-2.934619	0.523014
C	-0.091508	-2.107917	-0.194590
C	-1.602810	2.761353	-0.409227
C	3.998437	-1.897001	1.206610
C	2.446021	-2.787331	2.979190
C	-2.439144	3.236510	-1.423570
C	-0.702791	3.618107	0.208257
C	-2.379831	4.560726	-1.820433
C	-0.636509	4.958610	-0.184589
C	-1.472473	5.417619	-1.190051
C	1.048431	-3.570281	-1.459543
C	-3.270270	5.077000	-2.911836
C	0.339643	5.877659	0.489220
H	-0.852240	-0.927783	1.985821
H	-1.167002	1.464622	1.895010
H	0.075464	0.938574	0.748127
H	-1.847257	-1.334187	-0.758996
H	-3.180068	-1.671032	1.770942
H	-3.571241	-0.316569	0.712178
H	-3.143806	-0.024694	2.396721
H	4.408909	-2.068122	0.210389
H	4.819923	-1.904548	1.924823
H	3.549339	-0.903784	1.220220
H	1.697028	-3.540987	3.225641
H	1.993415	-1.807505	3.114696
H	3.269585	-2.876397	3.688882
H	-0.044648	3.270887	0.995207
H	-1.423048	6.457740	-1.493469
H	-3.856080	5.934025	-2.575179
H	-2.686891	5.410755	-3.772178
H	-3.965729	4.314499	-3.260614
H	0.169503	5.918980	1.566618
H	0.266608	6.893657	0.102779
H	1.972355	-4.889677	-2.702804
H	0.467670	-4.258823	-3.288419
H	-3.138296	2.554356	-1.894062
H	1.367928	5.541203	0.343649

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	1.399054
O2	C9	1.414013
O2	C14	1.348982
N3	C8	1.448507
N3	C13	1.337403
N3	H28	1.008922
N4	C12	1.319985
N4	C13	1.340559
N5	C12	1.315694
N5	C22	1.345077
N6	C22	1.328332
N6	C13	1.332444
N7	C22	1.334056
N7	H45	1.005176
N7	H46	1.005200
C8	C11	1.522147
C8	H25	1.090227
C8	C9	1.520778
C9	H26	1.096099
C9	H27	1.095791
C10	C16	1.515367
C10	C12	1.518322
C10	C15	1.519937
C11	H31	1.090388
C11	H29	1.089979
C11	H30	1.090908
C14	C17	1.397899
C14	C18	1.387569
C15	H34	1.090117
C15	H33	1.091204
C15	H32	1.090975
C16	H36	1.087784
C16	H35	1.090746
C16	H37	1.090804
C17	H47	1.084210
C17	C19	1.383679
C18	H38	1.083053
C18	C20	1.398453
C19	C23	1.500194
C19	C21	1.398194
C20	C21	1.385813
C20	C24	1.500514
C21	H39	1.084600
C23	H41	1.091747
C23	H40	1.091331
C23	H42	1.089365
C24	H48	1.091679
C24	H44	1.089460
C24	H43	1.091532

Solvation input


CPCM Dielectric	-0.03231371Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29824525	Eh
Nuclear Repulsion	2036.85699073	Eh
Electronic Energy	-3148.15523598	Eh
One Electron Energy	-5560.66984966	Eh
Two Electron Energy	2412.51461369	Eh
Potential Energy	-2217.73834158	Eh
Kinetic Energy	1106.44009634	Eh
Virial Ratio	2.00439079
Dispersion correction	-0.020163862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.61371	7.83956	-0.77415
y	25.01185	-23.93237	1.07949
z	4.79523	-4.85294	-0.05772
μ [Debye]			3.37967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29824525	Eh
Final Single Point Energy	-1111.31840911
CPCM Dielectric	-0.03231371	Eh
Nuclear Repulsion	2036.85699073	Eh
Dispersion correction	-0.020163862	Eh

Report data

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