triaziflam_CONF294_octanol

Title:	triaziflam_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371299
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_CONF294_octanol
F	3.898546	-2.345124	1.210992
O	-2.033701	1.372889	0.307492
N	-1.600235	-2.122576	-0.632046
N	0.459998	-2.014469	0.374485
N	2.166245	-3.456613	-0.361156
N	0.013825	-3.564510	-1.355350
N	1.698580	-4.952537	-2.022391
C	-2.131098	-0.998188	0.111404
C	-1.609840	0.297217	-0.505504
C	2.607430	-1.864863	1.429869
C	-3.648185	-1.073133	0.114030
C	1.691267	-2.496234	0.398873
C	-0.343705	-2.578785	-0.533977
C	-1.589722	2.617099	0.025237
C	2.642972	-0.355033	1.278247
C	2.184961	-2.291521	2.824763
C	-0.767627	2.925257	-1.050006
C	-2.008771	3.624454	0.898415
C	-0.355475	4.245305	-1.255468
C	-1.607123	4.934773	0.701776
C	-0.776811	5.235288	-0.382109
C	1.273117	-3.968547	-1.229350
C	0.529186	4.567607	-2.423854
C	-2.035477	6.020665	1.643855
H	-1.765629	-1.062526	1.138681
H	-0.517197	0.263405	-0.554222
H	-1.992188	0.403931	-1.528329
H	-2.168356	-2.525280	-1.361503
H	-4.079063	-0.253114	0.685905
H	-3.990115	-2.004161	0.566301
H	-4.050991	-1.019379	-0.900247
H	3.348284	0.076287	1.988035
H	1.664401	0.074905	1.475765
H	2.943417	-0.058720	0.272676
H	1.172807	-1.953713	3.038275
H	2.849381	-1.859137	3.573983
H	2.208239	-3.376684	2.930781
H	-2.651724	3.366795	1.732645
H	-0.457470	6.259707	-0.540696
H	1.424506	3.943462	-2.430449
H	0.014845	4.393727	-3.371204
H	0.850331	5.608621	-2.410338
H	-1.193736	6.376967	2.241505
H	-2.806103	5.678735	2.333946
H	2.643831	-5.286791	-1.951247
H	1.075110	-5.377681	-2.686541
H	-0.434111	2.162606	-1.742667
H	-2.428041	6.884013	1.104503

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	1.394826
O2	C9	1.413397
O2	C14	1.350868
N3	C8	1.448717
N3	H28	1.008484
N3	C13	1.340377
N4	C13	1.337795
N4	C12	1.322390
N5	C12	1.313612
N5	C22	1.346668
N6	C13	1.331967
N6	C22	1.328510
N7	C22	1.333480
N7	H45	1.005130
N7	H46	1.005265
C8	C11	1.518939
C8	H25	1.092248
C8	C9	1.526552
C9	H26	1.094251
C9	H27	1.097155
C10	C15	1.517840
C10	C16	1.518633
C10	C12	1.516884
C11	H29	1.088636
C11	H30	1.090082
C11	H31	1.092657
C14	C18	1.397428
C14	C17	1.388146
C15	H32	1.089633
C15	H33	1.086950
C15	H34	1.090524
C16	H37	1.090578
C16	H35	1.088190
C16	H36	1.090752
C17	C19	1.398074
C17	H47	1.082889
C18	H38	1.084305
C18	C20	1.384530
C19	C23	1.500543
C19	C21	1.385766
C20	C21	1.398046
C20	C24	1.500054
C21	H39	1.084695
C23	H42	1.089508
C23	H41	1.091903
C23	H40	1.091420
C24	H48	1.091044
C24	H43	1.092092
C24	H44	1.089498

Solvation input


CPCM Dielectric	-0.03226590Eh
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	-1111.29811011	Eh
Nuclear Repulsion	2066.11259021	Eh
Electronic Energy	-3177.41070033	Eh
One Electron Energy	-5619.14261847	Eh
Two Electron Energy	2441.73191814	Eh
Potential Energy	-2217.74373500	Eh
Kinetic Energy	1106.44562489	Eh
Virial Ratio	2.00438565
Dispersion correction	-0.020667252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.45591	10.28017	-1.17574
y	21.60877	-21.79228	-0.18351
z	2.23285	-3.19819	-0.96534
μ [Debye]			3.89479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29811011	Eh
Final Single Point Energy	-1111.31877737
CPCM Dielectric	-0.0322659	Eh
Nuclear Repulsion	2066.11259021	Eh
Dispersion correction	-0.020667252	Eh

Report data

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