triaziflam_CONF213_octanol

Title:	triaziflam_CONF213_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371325
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_CONF213_octanol
F	4.031897	-3.119150	0.947718
O	-2.001570	1.224415	0.101758
N	-1.480569	-1.572323	-0.044368
N	0.638138	-2.086165	0.684491
N	2.152801	-3.067247	-0.825618
N	-0.042206	-2.517385	-1.539539
N	1.469664	-3.455190	-2.970283
C	-1.855567	-0.887785	1.177326
C	-1.373550	0.555677	1.177778
C	2.823307	-2.670647	1.481614
C	-3.357957	-1.004482	1.382322
C	1.809693	-2.603823	0.354508
C	-0.263437	-2.067255	-0.304517
C	-1.666377	2.501073	-0.174128
C	3.065661	-1.299419	2.084793
C	2.372820	-3.683277	2.520287
C	-2.322611	3.075343	-1.266714
C	-0.740226	3.240880	0.547365
C	-2.054599	4.379837	-1.641642
C	-0.460631	4.559470	0.174578
C	-1.116971	5.116366	-0.911245
C	1.176955	-2.998267	-1.751656
C	-2.752836	5.001129	-2.814685
C	0.546175	5.350283	0.957004
H	-1.351334	-1.376991	2.011819
H	-1.626318	1.027738	2.134488
H	-0.283669	0.581222	1.071495
H	-2.108204	-1.504907	-0.831441
H	-3.651500	-2.048595	1.490151
H	-3.922312	-0.581953	0.549884
H	-3.658132	-0.478774	2.288827
H	2.157329	-0.915564	2.544444
H	3.392233	-0.581766	1.330712
H	3.833988	-1.358892	2.856859
H	1.422065	-3.385019	2.958621
H	3.107047	-3.756606	3.323976
H	2.246003	-4.673351	2.079711
H	-0.223153	2.819057	1.400410
H	-0.900620	6.139201	-1.200098
H	-3.477627	4.320646	-3.260334
H	-3.283860	5.909477	-2.524799
H	-2.042126	5.284433	-3.593291
H	0.255218	5.440604	2.005241
H	0.662799	6.357451	0.558307
H	2.396613	-3.783922	-3.178684
H	0.797947	-3.388022	-3.715323
H	-3.045112	2.484003	-1.817945
H	1.527236	4.871900	0.940400

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	1.395310
O2	C9	1.414015
O2	C14	1.348452
N3	C13	1.339420
N3	C8	1.449742
N3	H28	1.008937
N4	C13	1.338406
N4	C12	1.322649
N5	C12	1.313462
N5	C22	1.347063
N6	C13	1.332981
N6	C22	1.327627
N7	H45	1.005351
N7	C22	1.333982
N7	H46	1.005385
C8	C9	1.521816
C8	C11	1.520795
C8	H25	1.090849
C9	H26	1.096370
C9	H27	1.095349
C10	C12	1.517316
C10	C16	1.518947
C10	C15	1.517507
C11	H31	1.090057
C11	H29	1.089939
C11	H30	1.090862
C14	C17	1.397917
C14	C18	1.387668
C15	H33	1.091015
C15	H32	1.087976
C15	H34	1.090848
C16	H36	1.091046
C16	H35	1.088591
C16	H37	1.091071
C17	H47	1.084226
C17	C19	1.383512
C18	C20	1.398507
C18	H38	1.083044
C19	C23	1.499856
C19	C21	1.398249
C20	C21	1.385614
C20	C24	1.500411
C21	H39	1.084636
C23	H42	1.091603
C23	H41	1.091383
C23	H40	1.089487
C24	H44	1.089471
C24	H48	1.091607
C24	H43	1.091611

Solvation input


CPCM Dielectric	-0.03227628Eh
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	-1111.29871982	Eh
Nuclear Repulsion	2066.45392978	Eh
Electronic Energy	-3177.75264960	Eh
One Electron Energy	-5619.93925992	Eh
Two Electron Energy	2442.18661032	Eh
Potential Energy	-2217.74192753	Eh
Kinetic Energy	1106.44320771	Eh
Virial Ratio	2.00438840
Dispersion correction	-0.020594652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.10834	10.02757	-1.08077
y	19.23052	-18.68497	0.54555
z	7.98297	-7.77255	0.21043
μ [Debye]			3.12337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29871982	Eh
Final Single Point Energy	-1111.31931447
CPCM Dielectric	-0.03227628	Eh
Nuclear Repulsion	2066.45392978	Eh
Dispersion correction	-0.020594652	Eh

Report data

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