triaziflam_CONF313_octanol

Title:	triaziflam_CONF313_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371296
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_CONF313_octanol
F	4.036770	-2.801213	0.984270
O	-1.777967	1.495796	0.567899
N	-1.508557	-1.969488	-0.523826
N	0.615559	-2.081237	0.339473
N	2.134306	-3.632978	-0.566208
N	-0.069133	-3.486603	-1.435877
N	1.445227	-4.966777	-2.288099
C	-1.906934	-0.868777	0.329491
C	-1.488980	0.442668	-0.329814
C	2.811389	-2.209132	1.292707
C	-3.403132	-0.941623	0.584022
C	1.792587	-2.679782	0.271049
C	-0.289436	-2.524558	-0.540840
C	-1.548217	2.769141	0.182458
C	3.003277	-0.705528	1.234113
C	2.401233	-2.682634	2.676369
C	-1.858599	3.754317	1.124351
C	-1.038672	3.129944	-1.056821
C	-1.663220	5.092732	0.831587
C	-0.842849	4.480032	-1.364208
C	-1.155811	5.446537	-0.422263
C	1.153784	-4.004164	-1.412343
C	-1.988605	6.156125	1.838170
C	-0.302409	4.858968	-2.711482
H	-1.374617	-0.967341	1.277421
H	-0.417129	0.419300	-0.557540
H	-2.034133	0.569688	-1.273612
H	-2.158871	-2.283937	-1.229559
H	-3.668574	-1.889068	1.055383
H	-3.969519	-0.852352	-0.346601
H	-3.725283	-0.141578	1.249197
H	3.764044	-0.397726	1.954058
H	2.077617	-0.187883	1.480121
H	3.319243	-0.382717	0.240345
H	2.295569	-3.768431	2.710641
H	1.447990	-2.241093	2.963126
H	3.146949	-2.386455	3.415916
H	-0.786216	2.384066	-1.800143
H	-1.003236	6.493749	-0.659657
H	-2.745729	6.843928	1.457292
H	-2.364511	5.730905	2.767962
H	-1.108580	6.755332	2.078620
H	-0.175248	5.936950	-2.803989
H	-0.969431	4.534549	-3.512454
H	2.357610	-5.388782	-2.293341
H	0.753663	-5.290535	-2.942078
H	-2.253662	3.457177	2.089116
H	0.666752	4.392693	-2.897837

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	1.395440
O2	C14	1.350095
O2	C9	1.413676
N3	C8	1.448592
N3	H28	1.009874
N3	C13	1.339645
N4	C13	1.338096
N4	C12	1.322245
N5	C12	1.313908
N5	C22	1.347274
N6	C22	1.328138
N6	C13	1.332350
N7	C22	1.333608
N7	H45	1.005265
N7	H46	1.005370
C8	C11	1.519441
C8	H25	1.091626
C8	C9	1.526190
C9	H27	1.097306
C9	H26	1.096025
C10	C15	1.516931
C10	C16	1.518866
C10	C12	1.517648
C11	H31	1.089179
C11	H29	1.091005
C11	H30	1.093079
C14	C18	1.387670
C14	C17	1.397881
C15	H32	1.091709
C15	H33	1.088725
C15	H34	1.091612
C16	H37	1.091212
C16	H35	1.091464
C16	H36	1.088972
C17	H47	1.084038
C17	C19	1.383921
C18	H38	1.082865
C18	C20	1.398417
C19	C21	1.398135
C19	C23	1.499963
C20	C21	1.385402
C20	C24	1.500272
C21	H39	1.084568
C23	H42	1.091471
C23	H40	1.091503
C23	H41	1.089326
C24	H43	1.089391
C24	H48	1.091519
C24	H44	1.091660

Solvation input


CPCM Dielectric	-0.03262294Eh
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	-1111.29849148	Eh
Nuclear Repulsion	2046.19115818	Eh
Electronic Energy	-3157.48964966	Eh
One Electron Energy	-5579.28158948	Eh
Two Electron Energy	2421.79193983	Eh
Potential Energy	-2217.72556047	Eh
Kinetic Energy	1106.42706899	Eh
Virial Ratio	2.00440284
Dispersion correction	-0.020289655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.12205	10.75921	-1.36284
y	22.51223	-22.51530	-0.00307
z	3.22634	-4.17185	-0.94550
μ [Debye]			4.21611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29849148	Eh
Final Single Point Energy	-1111.31878113
CPCM Dielectric	-0.03262294	Eh
Nuclear Repulsion	2046.19115818	Eh
Dispersion correction	-0.020289655	Eh

Report data

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