triaziflam_CONF186_octanol

Title:	triaziflam_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371340
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_CONF186_octanol
F	1.723758	-1.469142	2.871499
O	-2.203663	0.987187	-0.234883
N	-1.646145	-1.790740	-0.412592
N	0.348271	-1.922624	0.724142
N	2.262900	-2.625479	-0.449346
N	0.179866	-2.507840	-1.566711
N	2.062692	-3.207876	-2.651352
C	-2.375660	-1.199356	0.692955
C	-1.953539	0.242503	0.941448
C	2.497978	-2.050444	1.866815
C	-3.865837	-1.334651	0.422580
C	1.631435	-2.204086	0.630154
C	-0.340267	-2.080706	-0.417694
C	-1.622958	2.195266	-0.387568
C	2.946399	-3.415496	2.359193
C	3.670578	-1.123545	1.600667
C	-0.903627	2.845708	0.605284
C	-1.779422	2.790954	-1.642252
C	-0.318106	4.087096	0.342058
C	-1.209919	4.023994	-1.910098
C	-0.473510	4.663725	-0.908738
C	1.482091	-2.767928	-1.531951
C	0.457313	4.780325	1.423740
C	-1.368334	4.669152	-3.255472
H	-2.136026	-1.746044	1.608411
H	-2.517051	0.647986	1.789846
H	-0.892472	0.267547	1.202939
H	-2.115091	-1.858733	-1.302556
H	-4.161356	-0.828672	-0.497774
H	-4.439697	-0.900725	1.240480
H	-4.152126	-2.383051	0.336073
H	2.093773	-4.059806	2.578929
H	3.542936	-3.313908	3.266907
H	3.558691	-3.910831	1.607637
H	3.336186	-0.145835	1.250952
H	4.331243	-1.543719	0.845758
H	4.249557	-0.981152	2.513903
H	-2.344713	2.270294	-2.407156
H	-0.016660	5.625609	-1.115162
H	1.012407	5.633803	1.035699
H	-0.204850	5.149447	2.209917
H	1.170567	4.105633	1.899582
H	-0.399695	4.848650	-3.725573
H	-1.864548	5.637915	-3.173716
H	3.059555	-3.334038	-2.685055
H	1.539511	-3.249793	-3.509017
H	-0.781977	2.410875	1.589475
H	-1.956455	4.051897	-3.933737

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	1.395249
O2	C14	1.349069
O2	C9	1.414521
N3	C8	1.450573
N3	H28	1.008251
N3	C13	1.337693
N4	C12	1.317029
N4	C13	1.342708
N5	C12	1.319712
N5	C22	1.342381
N6	C22	1.328399
N6	C13	1.331624
N7	H46	1.005517
N7	H45	1.005380
N7	C22	1.335556
C8	H25	1.092864
C8	C9	1.522791
C8	C11	1.520538
C9	H27	1.093100
C9	H26	1.096240
C10	C16	1.518212
C10	C15	1.518843
C10	C12	1.517838
C11	H29	1.091053
C11	H31	1.090224
C11	H30	1.089297
C14	C17	1.387900
C14	C18	1.397697
C15	H33	1.090927
C15	H34	1.088621
C15	H32	1.091050
C16	H37	1.090639
C16	H35	1.090887
C16	H36	1.087618
C17	C19	1.397557
C17	H47	1.082825
C18	C20	1.384364
C18	H38	1.084306
C19	C23	1.500626
C19	C21	1.386053
C20	C21	1.397954
C20	C24	1.500452
C21	H39	1.084686
C23	H41	1.092147
C23	H42	1.091039
C23	H40	1.089555
C24	H44	1.091519
C24	H43	1.091548
C24	H48	1.089465

Solvation input


CPCM Dielectric	-0.03105920Eh
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	-1111.29782395	Eh
Nuclear Repulsion	2103.11274102	Eh
Electronic Energy	-3214.41056497	Eh
One Electron Energy	-5693.93686231	Eh
Two Electron Energy	2479.52629734	Eh
Potential Energy	-2217.74114157	Eh
Kinetic Energy	1106.44331762	Eh
Virial Ratio	2.00438749
Dispersion correction	-0.020679624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69409	1.97448	0.28039
y	12.86177	-13.20953	-0.34776
z	-0.38017	-0.50732	-0.88749
μ [Debye]			2.52548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29782395	Eh
Final Single Point Energy	-1111.31850358
CPCM Dielectric	-0.0310592	Eh
Nuclear Repulsion	2103.11274102	Eh
Dispersion correction	-0.020679624	Eh

Report data

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