triaziflam_CONF169_octanol

Title:	triaziflam_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371346
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_CONF169_octanol
F	2.449005	-1.927176	2.560854
O	-1.982637	1.203090	0.054409
N	-1.453215	-1.582420	-0.062756
N	0.667394	-2.053447	0.690038
N	2.179621	-3.084287	-0.789388
N	-0.006636	-2.556385	-1.526554
N	1.506733	-3.540558	-2.925497
C	-1.855278	-0.898330	1.150251
C	-1.384495	0.548921	1.156146
C	2.900653	-2.649408	1.456216
C	-3.361151	-1.023259	1.321333
C	1.834726	-2.577446	0.379213
C	-0.232637	-2.073514	-0.306153
C	-1.669949	2.488828	-0.205093
C	3.087312	-4.092956	1.892498
C	4.200093	-2.016566	0.993883
C	-2.287384	3.046087	-1.328498
C	-0.801670	3.252091	0.562054
C	-2.038092	4.358777	-1.688156
C	-0.543014	4.579320	0.206016
C	-1.159812	5.120057	-0.910877
C	1.213951	-3.044052	-1.720752
C	-2.695401	4.964398	-2.892770
C	0.390475	5.399551	1.046545
H	-1.365561	-1.381939	1.996731
H	-1.673525	1.024104	2.100774
H	-0.292196	0.584261	1.085562
H	-2.084057	-1.554148	-0.848925
H	-3.653688	-2.069005	1.415226
H	-3.907932	-0.597102	0.479312
H	-3.684071	-0.504994	2.223533
H	2.151086	-4.525194	2.248840
H	3.822161	-4.155347	2.696534
H	3.444661	-4.700682	1.062795
H	4.614180	-2.560633	0.148078
H	4.934736	-2.036902	1.799998
H	4.053991	-0.979240	0.689376
H	-0.314685	2.842511	1.438453
H	-0.958732	6.149378	-1.187640
H	-3.276447	5.848757	-2.625067
H	-1.955434	5.283158	-3.629319
H	-3.368491	4.261588	-3.382760
H	1.360582	4.912080	1.157845
H	-0.007765	5.546625	2.052512
H	2.443457	-3.842799	-3.130264
H	0.845427	-3.461171	-3.678642
H	-2.963762	2.435138	-1.915906
H	0.561366	6.384272	0.612762

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	1.394930
O2	C14	1.348420
O2	C9	1.414049
N3	C8	1.449489
N3	H28	1.008376
N3	C13	1.337993
N4	C13	1.342704
N4	C12	1.316758
N5	C12	1.319647
N5	C22	1.342228
N6	C13	1.331773
N6	C22	1.328670
N7	H45	1.005351
N7	C22	1.335534
N7	H46	1.005413
C8	C9	1.521909
C8	C11	1.520700
C8	H25	1.090976
C9	H27	1.095148
C9	H26	1.096202
C10	C12	1.517008
C10	C15	1.519544
C10	C16	1.517493
C11	H31	1.089422
C11	H29	1.089944
C11	H30	1.090678
C14	C17	1.397785
C14	C18	1.387441
C15	H33	1.091041
C15	H34	1.088777
C15	H32	1.091022
C16	H35	1.087595
C16	H36	1.090842
C16	H37	1.090924
C17	C19	1.383711
C17	H47	1.084340
C18	C20	1.398286
C18	H38	1.083044
C19	C23	1.499976
C19	C21	1.398244
C20	C21	1.385744
C20	C24	1.500223
C21	H39	1.084681
C23	H41	1.091633
C23	H40	1.091499
C23	H42	1.089533
C24	H43	1.091386
C24	H44	1.091877
C24	H48	1.089517

Solvation input


CPCM Dielectric	-0.03104346Eh
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	-1111.29887472	Eh
Nuclear Repulsion	2063.58785223	Eh
Electronic Energy	-3174.88672695	Eh
One Electron Energy	-5614.69190734	Eh
Two Electron Energy	2439.80518038	Eh
Potential Energy	-2217.74660621	Eh
Kinetic Energy	1106.44773149	Eh
Virial Ratio	2.00438443
Dispersion correction	-0.020151893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.55541	3.59626	0.04086
y	13.78127	-14.05267	-0.27140
z	0.16884	-1.06573	-0.89688
μ [Debye]			2.38405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29887472	Eh
Final Single Point Energy	-1111.31902662
CPCM Dielectric	-0.03104346	Eh
Nuclear Repulsion	2063.58785223	Eh
Dispersion correction	-0.020151893	Eh

Report data

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