triaziflam_CONF281_octanol

Title:	triaziflam_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371300
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_CONF281_octanol
F	3.608124	-2.922133	1.007338
O	-1.178705	0.848457	0.451679
N	-1.943302	-1.772708	-0.054723
N	0.259210	-1.934575	0.615330
N	1.854589	-2.695758	-0.937669
N	-0.428325	-2.557409	-1.560242
N	1.151450	-3.321852	-3.019515
C	-2.398128	-1.073354	1.127279
C	-2.452129	0.431158	0.893446
C	2.585602	-2.001205	1.262800
C	-3.770475	-1.580345	1.540441
C	1.484938	-2.249626	0.245021
C	-0.671791	-2.088591	-0.337877
C	-0.985553	2.127361	0.072495
C	3.151543	-0.608791	1.042131
C	2.133965	-2.210382	2.693065
C	-1.914527	3.143402	0.242820
C	0.250225	2.398769	-0.522007
C	-1.609792	4.441704	-0.177543
C	0.560565	3.679758	-0.941772
C	-0.381348	4.698203	-0.765373
C	0.844078	-2.847681	-1.810588
C	-2.618578	5.535461	0.014962
C	1.885858	3.978903	-1.576915
H	-1.687226	-1.277417	1.927909
H	-3.217861	0.669068	0.144298
H	-2.729924	0.932257	1.827793
H	-2.596149	-1.860467	-0.820257
H	-4.511313	-1.417870	0.754695
H	-4.117496	-1.064247	2.435946
H	-3.739546	-2.646931	1.761132
H	3.526630	-0.490251	0.024812
H	3.969750	-0.414086	1.737236
H	2.383405	0.146009	1.210273
H	1.722528	-3.208491	2.846986
H	1.372842	-1.485253	2.971121
H	2.980726	-2.080657	3.368523
H	0.961285	1.590535	-0.654537
H	-0.145441	5.705032	-1.092239
H	-3.541369	5.326232	-0.529479
H	-2.889226	5.646307	1.066604
H	-2.239785	6.496015	-0.332429
H	1.761689	4.450288	-2.553187
H	2.478808	3.075638	-1.716604
H	2.108339	-3.512769	-3.260743
H	0.444121	-3.415741	-3.727710
H	-2.876298	2.953218	0.703518
H	2.471192	4.667428	-0.964438

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	1.399614
O2	C14	1.347844
O2	C9	1.410994
N3	C13	1.340410
N3	H28	1.009927
N3	C8	1.446752
N4	C12	1.318634
N4	C13	1.341301
N5	C12	1.316978
N5	C22	1.343950
N6	C13	1.331631
N6	C22	1.328887
N7	H45	1.005125
N7	C22	1.334474
N7	H46	1.005321
C8	C9	1.523532
C8	H25	1.089969
C8	C11	1.520223
C9	H26	1.097347
C9	H27	1.096027
C10	C12	1.519555
C10	C16	1.514394
C10	C15	1.519145
C11	H31	1.089618
C11	H30	1.090280
C11	H29	1.092079
C14	C18	1.397942
C14	C17	1.387207
C15	H33	1.091120
C15	H32	1.090725
C15	H34	1.089968
C16	H35	1.090502
C16	H37	1.090906
C16	H36	1.087398
C17	H47	1.083243
C17	C19	1.398269
C18	H38	1.084626
C18	C20	1.383274
C19	C23	1.500337
C19	C21	1.385789
C20	C24	1.499765
C20	C21	1.398409
C21	H39	1.084527
C23	H41	1.091553
C23	H42	1.089417
C23	H40	1.091667
C24	H48	1.091701
C24	H44	1.089491
C24	H43	1.091205

Solvation input


CPCM Dielectric	-0.03565244Eh
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	-1111.29680053	Eh
Nuclear Repulsion	2123.40571778	Eh
Electronic Energy	-3234.70251830	Eh
One Electron Energy	-5734.43126159	Eh
Two Electron Energy	2499.72874329	Eh
Potential Energy	-2217.74262232	Eh
Kinetic Energy	1106.44582179	Eh
Virial Ratio	2.00438429
Dispersion correction	-0.021825733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42651	9.30108	-2.12543
y	20.63657	-19.67582	0.96075
z	5.72275	-6.05130	-0.32856
μ [Debye]			5.98723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29680053	Eh
Final Single Point Energy	-1111.31862626
CPCM Dielectric	-0.03565244	Eh
Nuclear Repulsion	2123.40571778	Eh
Dispersion correction	-0.021825733	Eh

Report data

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