triaziflam_CONF244_octanol

Title:	triaziflam_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371314
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_CONF244_octanol
F	3.824397	-2.600604	1.698530
O	-2.100040	1.066184	-0.299577
N	-1.500683	-1.706114	-0.437990
N	0.451046	-2.027682	0.732216
N	2.353964	-2.790397	-0.422962
N	0.313575	-2.466282	-1.588660
N	2.183219	-3.216079	-2.661335
C	-2.197753	-1.098201	0.678532
C	-1.776028	0.351169	0.876391
C	2.476721	-2.368464	1.972981
C	-3.696793	-1.250503	0.474973
C	1.719406	-2.395968	0.657826
C	-0.213348	-2.074058	-0.429147
C	-1.657700	2.332193	-0.446035
C	2.372077	-1.011219	2.644102
C	1.986448	-3.490727	2.872209
C	-0.951392	3.028947	0.523951
C	-1.952895	2.940187	-1.669904
C	-0.529151	4.337774	0.271929
C	-1.542300	4.236582	-1.927013
C	-0.826247	4.929024	-0.945548
C	1.594166	-2.811384	-1.534676
C	0.238375	5.078520	1.326945
C	-1.851295	4.896378	-3.238570
H	-1.913383	-1.623917	1.592277
H	-2.294003	0.770305	1.747049
H	-0.700600	0.394661	1.075466
H	-1.947101	-1.679234	-1.341741
H	-4.036976	-0.774198	-0.445302
H	-4.239308	-0.797323	1.303872
H	-3.976682	-2.302877	0.430863
H	2.728191	-0.212716	1.991698
H	2.966919	-0.998516	3.558145
H	1.340911	-0.792467	2.912644
H	2.108407	-4.464325	2.394896
H	0.931366	-3.360690	3.107346
H	2.542595	-3.496738	3.810731
H	-2.505866	2.381611	-2.416908
H	-0.499094	5.944500	-1.141168
H	-0.346354	5.185489	2.242545
H	1.155308	4.550696	1.595628
H	0.516853	6.077709	0.993580
H	-2.431248	4.245671	-3.892202
H	-0.937630	5.170042	-3.769506
H	3.165787	-3.428841	-2.668160
H	1.680706	-3.200171	-3.532085
H	-0.716588	2.581381	1.481661
H	-2.421602	5.815858	-3.094930

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	1.394791
O2	C14	1.349034
O2	C9	1.413906
N3	C8	1.449857
N3	H28	1.008354
N3	C13	1.338915
N4	C12	1.322840
N4	C13	1.338781
N5	C12	1.313903
N5	C22	1.346715
N6	C22	1.327374
N6	C13	1.332651
N7	H46	1.005474
N7	H45	1.005363
N7	C22	1.334212
C8	H25	1.091867
C8	C9	1.522391
C8	C11	1.520445
C9	H27	1.094563
C9	H26	1.096366
C10	C12	1.517865
C10	C15	1.517718
C10	C16	1.519359
C11	H29	1.090641
C11	H31	1.089851
C11	H30	1.089389
C14	C17	1.387519
C14	C18	1.398089
C15	H32	1.090897
C15	H33	1.090630
C15	H34	1.087782
C16	H35	1.091144
C16	H36	1.088759
C16	H37	1.090944
C17	C19	1.398153
C17	H47	1.082893
C18	C20	1.383956
C18	H38	1.084343
C19	C21	1.385674
C19	C23	1.500286
C20	C21	1.398385
C20	C24	1.500330
C21	H39	1.084660
C23	H42	1.089523
C23	H41	1.091584
C23	H40	1.091638
C24	H48	1.091479
C24	H44	1.091590
C24	H43	1.089495

Solvation input


CPCM Dielectric	-0.03234199Eh
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	-1111.29835835	Eh
Nuclear Repulsion	2083.28627436	Eh
Electronic Energy	-3194.58463271	Eh
One Electron Energy	-5653.67889756	Eh
Two Electron Energy	2459.09426485	Eh
Potential Energy	-2217.74296735	Eh
Kinetic Energy	1106.44460900	Eh
Virial Ratio	2.00438680
Dispersion correction	-0.020875719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81576	11.65102	-1.16474
y	17.32176	-17.00004	0.32172
z	5.87763	-5.88757	-0.00994
μ [Debye]			3.07151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29835835	Eh
Final Single Point Energy	-1111.31923407
CPCM Dielectric	-0.03234199	Eh
Nuclear Repulsion	2083.28627436	Eh
Dispersion correction	-0.020875719	Eh

Report data

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