triaziflam_CONF209_octanol

Title:	triaziflam_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371328
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_CONF209_octanol
F	4.190666	-2.703380	1.109025
O	-1.913460	1.407162	0.031053
N	-1.075219	-1.299388	-0.078774
N	0.881144	-2.197924	0.740000
N	2.279644	-3.378524	-0.736491
N	0.254356	-2.441912	-1.529355
N	1.645178	-3.597292	-2.922263
C	-1.444296	-0.630365	1.151897
C	-1.135986	0.857774	1.076842
C	2.948444	-3.175934	1.571150
C	-2.903636	-0.910427	1.481853
C	1.961469	-2.892637	0.447382
C	0.047277	-1.994596	-0.292991
C	-1.817457	2.721587	-0.256036
C	2.630487	-2.444410	2.855845
C	3.073391	-4.670992	1.790503
C	-2.627253	3.171278	-1.302746
C	-0.986224	3.609749	0.411669
C	-2.607637	4.501136	-1.684872
C	-0.959082	4.955547	0.032819
C	-1.765558	5.388271	-1.007897
C	1.382381	-3.122985	-1.702483
C	-3.481312	4.994067	-2.800303
C	-0.065122	5.912413	0.765112
H	-0.819129	-1.033505	1.948265
H	-1.377426	1.331165	2.035600
H	-0.067136	1.006887	0.887564
H	-1.659672	-1.147111	-0.887910
H	-3.196660	-0.385389	2.392110
H	-3.060268	-1.976580	1.646447
H	-3.575079	-0.593119	0.682691
H	2.547155	-1.368504	2.706908
H	3.417128	-2.632272	3.588109
H	1.692700	-2.797614	3.281302
H	3.801582	-4.883192	2.574734
H	3.382611	-5.183021	0.880184
H	2.117005	-5.091156	2.103543
H	-0.350806	3.282107	1.225183
H	-1.742626	6.431515	-1.303462
H	-4.254920	5.667911	-2.426596
H	-2.905333	5.551992	-3.540164
H	-3.980021	4.173658	-3.315214
H	-0.392620	6.048198	1.797931
H	-0.054594	6.893633	0.291751
H	2.514424	-4.067593	-3.105408
H	1.034400	-3.385659	-3.692219
H	-3.270462	2.463654	-1.813614
H	0.963428	5.549904	0.803662

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	1.407118
O2	C14	1.348833
O2	C9	1.414202
N3	C8	1.448572
N3	H28	1.009690
N3	C13	1.337610
N4	C13	1.343036
N4	C12	1.317328
N5	C12	1.318665
N5	C22	1.342953
N6	C13	1.331003
N6	C22	1.329012
N7	H45	1.005144
N7	C22	1.334876
N7	H46	1.005321
C8	C11	1.522163
C8	H25	1.089751
C8	C9	1.521593
C9	H26	1.096179
C9	H27	1.095674
C10	C12	1.522245
C10	C16	1.516221
C10	C15	1.512172
C11	H29	1.090915
C11	H30	1.090095
C11	H31	1.090954
C14	C18	1.387664
C14	C17	1.397710
C15	H34	1.088674
C15	H33	1.091012
C15	H32	1.089358
C16	H35	1.091013
C16	H36	1.089253
C16	H37	1.090507
C17	C19	1.383809
C17	H47	1.084175
C18	H38	1.083010
C18	C20	1.398369
C19	C23	1.500158
C19	C21	1.397999
C20	C21	1.385909
C20	C24	1.500337
C21	H39	1.084547
C23	H41	1.091067
C23	H40	1.091875
C23	H42	1.089456
C24	H48	1.091244
C24	H44	1.089483
C24	H43	1.091974

Solvation input


CPCM Dielectric	-0.03128827Eh
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	-1111.29738217	Eh
Nuclear Repulsion	2033.35426101	Eh
Electronic Energy	-3144.65164317	Eh
One Electron Energy	-5553.74532111	Eh
Two Electron Energy	2409.09367793	Eh
Potential Energy	-2217.73982498	Eh
Kinetic Energy	1106.44244281	Eh
Virial Ratio	2.00438788
Dispersion correction	-0.020043627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.71167	11.57090	-1.14077
y	15.47757	-15.35973	0.11784
z	7.33184	-7.22355	0.10829
μ [Debye]			2.92800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29738217	Eh
Final Single Point Energy	-1111.3174258
CPCM Dielectric	-0.03128827	Eh
Nuclear Repulsion	2033.35426101	Eh
Dispersion correction	-0.020043627	Eh

Report data

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