triaziflam_CONF179_octanol

Title:	triaziflam_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371343
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_CONF179_octanol
F	2.298053	-1.726946	2.501898
O	-2.064703	1.107184	0.112410
N	-1.614396	-1.688129	-0.096155
N	0.536061	-2.004921	0.642155
N	2.121967	-2.891969	-0.851935
N	-0.106918	-2.548952	-1.573341
N	1.472496	-3.409264	-2.980858
C	-2.048478	-1.042151	1.127548
C	-1.541552	0.390682	1.213396
C	2.822089	-2.379087	1.385819
C	-3.562528	-1.135986	1.228892
C	1.743187	-2.419566	0.320470
C	-0.364050	-2.089671	-0.350219
C	-1.625444	2.359860	-0.128577
C	3.187996	-3.792767	1.804266
C	4.029781	-1.587939	0.916784
C	-2.153707	2.978331	-1.265200
C	-0.709008	3.033514	0.666734
C	-1.763319	4.259487	-1.613360
C	-0.305505	4.326458	0.320819
C	-0.832752	4.926879	-0.811377
C	1.148381	-2.935651	-1.775157
C	-2.321108	4.928222	-2.834671
C	0.683918	5.047125	1.188615
H	-1.608367	-1.570240	1.976093
H	-1.862140	0.837554	2.161697
H	-0.447624	0.392682	1.197048
H	-2.253731	-1.701456	-0.875457
H	-3.884165	-2.176813	1.266765
H	-4.061178	-0.661320	0.382577
H	-3.911630	-0.647073	2.137704
H	2.316261	-4.338819	2.167971
H	3.936098	-3.772307	2.598085
H	3.604704	-4.345097	0.963793
H	4.493872	-2.066164	0.057023
H	4.773234	-1.531388	1.712848
H	3.755626	-0.571503	0.630714
H	-0.292330	2.578295	1.556595
H	-0.518256	5.929322	-1.081131
H	-3.037427	4.291526	-3.352633
H	-2.828557	5.860387	-2.579899
H	-1.530247	5.181880	-3.543043
H	1.015618	5.978425	0.730603
H	1.567567	4.436118	1.379800
H	2.428655	-3.637893	-3.191033
H	0.800147	-3.393528	-3.728172
H	-2.869594	2.438509	-1.875057
H	0.251988	5.293717	2.160760

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	1.394824
O2	C14	1.349155
O2	C9	1.413942
N3	C13	1.337591
N3	C8	1.450229
N3	H28	1.008087
N4	C12	1.316269
N4	C13	1.342456
N5	C12	1.319535
N5	C22	1.342429
N6	C22	1.328925
N6	C13	1.331572
N7	C22	1.335318
N7	H45	1.005328
N7	H46	1.005375
C8	C9	1.522286
C8	C11	1.520336
C8	H25	1.092064
C9	H26	1.096242
C9	H27	1.094052
C10	C16	1.518035
C10	C15	1.519038
C10	C12	1.516785
C11	H31	1.089425
C11	H29	1.090048
C11	H30	1.090967
C14	C17	1.397669
C14	C18	1.387870
C15	H33	1.090974
C15	H34	1.088627
C15	H32	1.091044
C16	H37	1.090935
C16	H35	1.087781
C16	H36	1.090705
C17	C19	1.383828
C17	H47	1.084356
C18	C20	1.397918
C18	H38	1.082912
C19	C21	1.398050
C19	C23	1.499979
C20	C24	1.500463
C20	C21	1.385771
C21	H39	1.084697
C23	H41	1.091487
C23	H42	1.091602
C23	H40	1.089394
C24	H44	1.091200
C24	H48	1.091988
C24	H43	1.089550

Solvation input


CPCM Dielectric	-0.03098374Eh
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	-1111.29849013	Eh
Nuclear Repulsion	2083.41598483	Eh
Electronic Energy	-3194.71447497	Eh
One Electron Energy	-5654.45445486	Eh
Two Electron Energy	2459.73997989	Eh
Potential Energy	-2217.75130382	Eh
Kinetic Energy	1106.45281369	Eh
Virial Ratio	2.00437947
Dispersion correction	-0.020387937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.35140	2.43491	0.08350
y	13.51540	-13.83783	-0.32243
z	0.27676	-1.17247	-0.89571
μ [Debye]			2.42903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29849013	Eh
Final Single Point Energy	-1111.31887807
CPCM Dielectric	-0.03098374	Eh
Nuclear Repulsion	2083.41598483	Eh
Dispersion correction	-0.020387937	Eh

Report data

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