triaziflam_CONF178_octanol

Title:	triaziflam_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371344
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_CONF178_octanol
F	2.323812	-1.772751	2.513063
O	-2.045263	1.123827	0.097696
N	-1.587420	-1.672206	-0.090670
N	0.558420	-2.017931	0.649771
N	2.130777	-2.933903	-0.841438
N	-0.091761	-2.557106	-1.564967
N	1.475233	-3.442746	-2.970622
C	-2.014137	-1.016363	1.130179
C	-1.509746	0.418178	1.199705
C	2.837420	-2.431586	1.396105
C	-3.527287	-1.111687	1.243576
C	1.758731	-2.453567	0.329955
C	-0.342480	-2.091542	-0.342854
C	-1.630339	2.384661	-0.143475
C	3.180170	-3.851625	1.812903
C	4.058192	-1.659676	0.928702
C	-2.178228	2.996209	-1.274516
C	-0.720910	3.072988	0.647202
C	-1.815371	4.285852	-1.620998
C	-0.345957	4.375096	0.303467
C	-0.893206	4.969064	-0.822623
C	1.157580	-2.963162	-1.765527
C	-2.393390	4.946907	-2.837055
C	0.634371	5.112573	1.167382
H	-1.566728	-1.536388	1.979652
H	-1.823206	0.871761	2.147191
H	-0.415815	0.424117	1.173338
H	-2.225930	-1.678465	-0.870809
H	-3.870785	-0.613872	2.149742
H	-3.846636	-2.152660	1.294556
H	-4.033063	-0.646853	0.396008
H	2.299506	-4.384076	2.175220
H	3.927880	-3.844175	2.607327
H	3.588681	-4.409493	0.972073
H	4.515831	-2.145165	0.069577
H	4.801334	-1.615078	1.725799
H	3.800830	-0.638952	0.642351
H	-0.288325	2.622573	1.531943
H	-0.601096	5.978754	-1.090544
H	-1.613651	5.199194	-3.558228
H	-3.114997	4.305343	-3.341492
H	-2.899733	5.878861	-2.579604
H	0.206207	5.341227	2.145554
H	0.939327	6.055001	0.713567
H	2.428046	-3.685601	-3.180068
H	0.803846	-3.416383	-3.718510
H	-2.888251	2.444711	-1.880766
H	1.534192	4.521422	1.345327

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	1.394795
O2	C14	1.349084
O2	C9	1.413910
N3	C13	1.337653
N3	C8	1.450065
N3	H28	1.008142
N4	C13	1.342514
N4	C12	1.316361
N5	C12	1.319584
N5	C22	1.342352
N6	C13	1.331604
N6	C22	1.328894
N7	C22	1.335349
N7	H45	1.005335
N7	H46	1.005382
C8	C9	1.522219
C8	C11	1.520384
C8	H25	1.091881
C9	H26	1.096232
C9	H27	1.094265
C10	C16	1.518089
C10	C15	1.519115
C10	C12	1.516815
C11	H29	1.089471
C11	H30	1.090049
C11	H31	1.090986
C14	C18	1.387813
C14	C17	1.397651
C15	H33	1.090979
C15	H34	1.088620
C15	H32	1.091030
C16	H37	1.090921
C16	H35	1.087763
C16	H36	1.090694
C17	C19	1.383797
C17	H47	1.084353
C18	C20	1.397937
C18	H38	1.082945
C19	C21	1.398059
C19	C23	1.499965
C20	C21	1.385770
C20	C24	1.500421
C21	H39	1.084704
C23	H40	1.091665
C23	H42	1.091422
C23	H41	1.089393
C24	H48	1.091239
C24	H43	1.091983
C24	H44	1.089549

Solvation input


CPCM Dielectric	-0.03101161Eh
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	-1111.29861263	Eh
Nuclear Repulsion	2079.40514987	Eh
Electronic Energy	-3190.70376251	Eh
One Electron Energy	-5646.41095277	Eh
Two Electron Energy	2455.70719026	Eh
Potential Energy	-2217.75048656	Eh
Kinetic Energy	1106.45187393	Eh
Virial Ratio	2.00438043
Dispersion correction	-0.020334882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.55038	2.62723	0.07686
y	13.64279	-13.95037	-0.30758
z	0.25894	-1.15642	-0.89748
μ [Debye]			2.41937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29861263	Eh
Final Single Point Energy	-1111.31894752
CPCM Dielectric	-0.03101161	Eh
Nuclear Repulsion	2079.40514987	Eh
Dispersion correction	-0.020334882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License