triaziflam_CONF253_octanol

Title:	triaziflam_CONF253_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371308
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_CONF253_octanol
F	3.229001	-4.418265	1.616228
O	-1.872472	1.464524	0.027120
N	-1.206314	-1.291982	0.031660
N	0.788617	-2.129983	0.818763
N	2.087173	-3.470794	-0.612576
N	0.042182	-2.559688	-1.386147
N	1.359796	-3.829572	-2.749710
C	-1.522144	-0.546046	1.232463
C	-1.120564	0.914934	1.091139
C	2.882224	-3.058399	1.626965
C	-2.995441	-0.719283	1.573389
C	1.836237	-2.879068	0.537669
C	-0.096420	-2.006782	-0.183110
C	-1.683933	2.749187	-0.338318
C	4.126680	-2.263830	1.275403
C	2.370618	-2.730057	3.012651
C	-2.485325	3.203619	-1.384598
C	-0.760580	3.603597	0.255105
C	-2.368424	4.506196	-1.846857
C	-0.633917	4.915050	-0.203516
C	-1.435585	5.354092	-1.250340
C	1.151018	-3.272210	-1.555396
C	-3.242860	4.986657	-2.967844
C	0.348326	5.841391	0.451567
H	-0.921429	-0.952767	2.046007
H	-1.321153	1.445715	2.029033
H	-0.046004	0.985699	0.889366
H	-1.830685	-1.199195	-0.755652
H	-3.219487	-1.765424	1.780978
H	-3.647127	-0.392658	0.761839
H	-3.253481	-0.140652	2.460855
H	4.898095	-2.404810	2.034057
H	3.899197	-1.198580	1.226340
H	4.529717	-2.567121	0.309016
H	1.472279	-3.295536	3.260713
H	2.134128	-1.671620	3.101147
H	3.138558	-2.962290	3.751669
H	-0.130890	3.270518	1.070877
H	-1.333821	6.371935	-1.609887
H	-3.171259	4.333958	-3.839189
H	-4.293120	5.005059	-2.670295
H	-2.973749	5.993888	-3.284176
H	-0.024256	6.189708	1.417513
H	0.538698	6.722402	-0.160664
H	2.166002	-4.409482	-2.905045
H	0.674417	-3.741780	-3.479916
H	-3.200623	2.524635	-1.836082
H	1.303871	5.349678	0.637737

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	1.403426
O2	C14	1.348870
O2	C9	1.414055
N3	C13	1.337509
N3	C8	1.448481
N3	H28	1.009113
N4	C13	1.342467
N4	C12	1.318199
N5	C12	1.317639
N5	C22	1.343403
N6	C13	1.331245
N6	C22	1.328853
N7	H45	1.005183
N7	C22	1.334401
N7	H46	1.005312
C8	C11	1.522119
C8	H25	1.090016
C8	C9	1.521743
C9	H26	1.096180
C9	H27	1.095627
C10	C12	1.520794
C10	C16	1.513167
C10	C15	1.517764
C11	H31	1.090410
C11	H29	1.089817
C11	H30	1.090868
C14	C18	1.390952
C14	C17	1.394073
C15	H34	1.090105
C15	H33	1.090373
C15	H32	1.091106
C16	H35	1.090098
C16	H37	1.090785
C16	H36	1.088140
C17	C19	1.387103
C17	H47	1.084670
C18	C20	1.395093
C18	H38	1.083021
C19	C23	1.500697
C19	C21	1.394614
C20	C21	1.389701
C20	C24	1.500681
C21	H39	1.084267
C23	H40	1.091048
C23	H41	1.091751
C23	H42	1.089496
C24	H44	1.089609
C24	H48	1.090645
C24	H43	1.092334

Solvation input


CPCM Dielectric	-0.03179276Eh
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	-1111.29759156	Eh
Nuclear Repulsion	2038.82841623	Eh
Electronic Energy	-3150.12600780	Eh
One Electron Energy	-5564.60982608	Eh
Two Electron Energy	2414.48381829	Eh
Potential Energy	-2217.74032576	Eh
Kinetic Energy	1106.44273419	Eh
Virial Ratio	2.00438781
Dispersion correction	-0.020119448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.46817	6.89268	-0.57549
y	24.30162	-23.07569	1.22593
z	4.41280	-4.58243	-0.16963
μ [Debye]			3.46922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29759156	Eh
Final Single Point Energy	-1111.31771101
CPCM Dielectric	-0.03179276	Eh
Nuclear Repulsion	2038.82841623	Eh
Dispersion correction	-0.020119448	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License