triaziflam_CONF182_octanol

Title:	triaziflam_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371342
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_CONF182_octanol
F	1.756785	-3.303999	3.153438
O	-1.659979	1.669972	-0.380136
N	0.025138	-0.617853	-0.306212
N	1.149808	-2.235368	0.882261
N	2.629976	-3.652277	-0.274786
N	1.442578	-1.978748	-1.455277
N	2.880151	-3.389180	-2.531002
C	-0.758459	-0.173747	0.829661
C	-0.924904	1.334193	0.782743
C	2.355839	-3.974467	2.086135
C	-2.089327	-0.911146	0.925409
C	2.020467	-3.220428	0.813167
C	0.892156	-1.636892	-0.291341
C	-1.942137	2.968120	-0.629146
C	1.764193	-5.373199	2.030269
C	3.854002	-3.997316	2.331531
C	-1.563003	4.018729	0.193625
C	-2.666135	3.218681	-1.797956
C	-1.909103	5.329546	-0.148046
C	-3.013747	4.512975	-2.144249
C	-2.628079	5.565420	-1.308624
C	2.302738	-2.989438	-1.395281
C	-1.495153	6.459264	0.748851
C	-3.796889	4.793938	-3.392874
H	-0.178922	-0.379739	1.730140
H	-1.452731	1.661418	1.685091
H	0.058010	1.818009	0.771572
H	-0.214545	-0.256945	-1.217759
H	-1.921624	-1.978443	1.066591
H	-2.690858	-0.782265	0.025711
H	-2.670477	-0.553063	1.776169
H	0.683022	-5.341601	1.887025
H	1.972023	-5.910392	2.956860
H	2.197716	-5.939852	1.208112
H	4.270439	-2.989951	2.371151
H	4.362813	-4.540301	1.538038
H	4.073906	-4.496505	3.275888
H	-2.954176	2.386186	-2.430114
H	-2.897113	6.582278	-1.573473
H	-1.846919	7.419295	0.372692
H	-1.892421	6.332380	1.757601
H	-0.408962	6.517209	0.840148
H	-3.267928	5.492232	-4.043832
H	-4.761946	5.248120	-3.160164
H	3.580428	-4.109985	-2.513545
H	2.715033	-2.889438	-3.387552
H	-1.001674	3.848792	1.103918
H	-3.987718	3.886068	-3.963945

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	1.395539
O2	C14	1.351594
O2	C9	1.416111
N3	C13	1.338052
N3	H28	1.009267
N3	C8	1.449642
N4	C13	1.342349
N4	C12	1.316497
N5	C12	1.319711
N5	C22	1.342367
N6	C13	1.332132
N6	C22	1.328521
N7	H45	1.005113
N7	H46	1.005328
N7	C22	1.335313
C8	C11	1.524511
C8	C9	1.517824
C8	H25	1.090485
C9	H26	1.095404
C9	H27	1.095592
C10	C16	1.518300
C10	C15	1.519742
C10	C12	1.517068
C11	H29	1.089578
C11	H31	1.090757
C11	H30	1.089911
C14	C18	1.397523
C14	C17	1.387254
C15	H32	1.091077
C15	H33	1.091027
C15	H34	1.088568
C16	H37	1.090577
C16	H36	1.087820
C16	H35	1.090768
C17	C19	1.398129
C17	H47	1.082868
C18	H38	1.084269
C18	C20	1.384178
C19	C21	1.385462
C19	C23	1.500680
C20	C21	1.398088
C20	C24	1.500439
C21	H39	1.084677
C23	H42	1.091560
C23	H40	1.089447
C23	H41	1.091558
C24	H48	1.089388
C24	H43	1.091403
C24	H44	1.091682

Solvation input


CPCM Dielectric	-0.03069156Eh
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	-1111.29884469	Eh
Nuclear Repulsion	2008.83206518	Eh
Electronic Energy	-3120.13090987	Eh
One Electron Energy	-5504.86854497	Eh
Two Electron Energy	2384.73763510	Eh
Potential Energy	-2217.73260760	Eh
Kinetic Energy	1106.43376291	Eh
Virial Ratio	2.00439708
Dispersion correction	-0.019807136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.14390	9.53885	0.39495
y	13.36160	-13.12762	0.23398
z	-0.99366	0.06861	-0.92505
μ [Debye]			2.62489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29884469	Eh
Final Single Point Energy	-1111.31865183
CPCM Dielectric	-0.03069156	Eh
Nuclear Repulsion	2008.83206518	Eh
Dispersion correction	-0.019807136	Eh

Report data

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