triaziflam_CONF335_octanol

Title:	triaziflam_CONF335_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371293
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_CONF335_octanol
F	3.963432	-1.743825	0.723944
O	-2.028317	1.352506	0.376638
N	-1.469999	-2.088513	-0.696454
N	0.586014	-2.056523	0.329214
N	2.277950	-3.471222	-0.484489
N	0.140836	-3.484354	-1.505786
N	1.817252	-4.842393	-2.252512
C	-2.009978	-1.015417	0.113833
C	-1.548475	0.320837	-0.462321
C	2.770894	-2.052018	1.400077
C	-3.522929	-1.142894	0.161933
C	1.806274	-2.554673	0.336677
C	-0.216520	-2.555604	-0.623854
C	-1.672173	2.628321	0.112582
C	2.303722	-0.793004	2.099144
C	3.071411	-3.167773	2.385323
C	-0.886172	3.010766	-0.965424
C	-2.146146	3.589956	1.009514
C	-0.565204	4.359038	-1.149941
C	-1.834493	4.927381	0.834520
C	-1.038334	5.302518	-0.252063
C	1.395979	-3.910899	-1.396191
C	0.283995	4.760272	-2.320320
C	-2.331359	5.965949	1.796693
H	-1.607773	-1.115594	1.123922
H	-0.454422	0.340796	-0.505850
H	-1.931697	0.436759	-1.483897
H	-2.028524	-2.426277	-1.465726
H	-3.963111	-0.366530	0.785136
H	-3.814939	-2.106091	0.580632
H	-3.961532	-1.058769	-0.835395
H	3.068551	-0.457932	2.800794
H	1.391863	-0.977121	2.665357
H	2.103718	0.016377	1.396131
H	2.162724	-3.470158	2.907363
H	3.790780	-2.833669	3.134543
H	3.476508	-4.045044	1.880509
H	-2.760058	3.275022	1.845836
H	-0.787440	6.348270	-0.393262
H	0.516315	5.824512	-2.302200
H	1.228581	4.213654	-2.333385
H	-0.218011	4.548010	-3.266403
H	-1.502559	6.461699	2.305697
H	-2.977294	5.533852	2.560253
H	2.757024	-5.195129	-2.199323
H	1.199756	-5.212244	-2.954179
H	-0.510327	2.284348	-1.675131
H	-2.898242	6.744417	1.283047

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	1.405093
O2	C14	1.350655
O2	C9	1.413662
N3	C8	1.449026
N3	H28	1.008868
N3	C13	1.339647
N4	C12	1.318045
N4	C13	1.342193
N5	C12	1.317898
N5	C22	1.342531
N6	C13	1.329693
N6	C22	1.330164
N7	C22	1.333581
N7	H45	1.005198
N7	H46	1.005200
C8	C11	1.519074
C8	H25	1.091826
C8	C9	1.526602
C9	H26	1.095100
C9	H27	1.097230
C10	C12	1.521175
C10	C15	1.513955
C10	C16	1.518529
C11	H29	1.088523
C11	H30	1.090104
C11	H31	1.092755
C14	C18	1.397812
C14	C17	1.387861
C15	H32	1.090665
C15	H34	1.090562
C15	H33	1.089028
C16	H36	1.091076
C16	H37	1.090204
C16	H35	1.090722
C17	C19	1.398179
C17	H47	1.082879
C18	H38	1.084207
C18	C20	1.384361
C19	C21	1.385710
C19	C23	1.500638
C20	C21	1.398306
C20	C24	1.500425
C21	H39	1.084658
C23	H40	1.089453
C23	H42	1.091851
C23	H41	1.091423
C24	H43	1.091679
C24	H48	1.091422
C24	H44	1.089479

Solvation input


CPCM Dielectric	-0.03213319Eh
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	-1111.29738982	Eh
Nuclear Repulsion	2052.80260173	Eh
Electronic Energy	-3164.09999155	Eh
One Electron Energy	-5592.65929064	Eh
Two Electron Energy	2428.55929909	Eh
Potential Energy	-2217.72484201	Eh
Kinetic Energy	1106.42745219	Eh
Virial Ratio	2.00440150
Dispersion correction	-0.020298819	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.46350	10.30888	-1.15462
y	17.64061	-18.32168	-0.68108
z	4.92496	-5.65306	-0.72810
μ [Debye]			3.87750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29738982	Eh
Final Single Point Energy	-1111.31768864
CPCM Dielectric	-0.03213319	Eh
Nuclear Repulsion	2052.80260173	Eh
Dispersion correction	-0.020298819	Eh

Report data

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