flutriafol_CONF54_octanol

Title:	flutriafol_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437253
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF54_octanol
F	0.873520	2.350688	1.411932
F	4.185735	-1.821078	-0.903985
O	-1.038078	0.239358	1.795884
N	-1.664443	-1.901980	-0.076943
N	-1.031573	-2.682139	-0.956364
N	-1.553153	-3.844036	0.883218
C	-0.825924	0.368793	0.411531
C	-1.860348	-0.499433	-0.340815
C	0.558988	-0.173777	0.100004
C	-0.940380	1.831915	0.003347
C	1.101942	0.022000	-1.165527
C	1.267929	-0.933328	1.021684
C	-0.071600	2.767234	0.559130
C	-1.900949	2.320763	-0.877697
C	2.325006	-0.526871	-1.515105
C	2.494086	-1.492526	0.689111
C	-0.124984	4.113235	0.263662
C	-1.980679	3.671584	-1.190948
C	-1.964680	-2.606042	1.017841
C	3.000290	-1.280817	-0.575815
C	-1.092821	4.568291	-0.620504
C	-0.987895	-3.834259	-0.340184
H	-2.874964	-0.223786	-0.047232
H	-1.781187	-0.372604	-1.418304
H	0.570375	0.608920	-1.905195
H	0.877738	-1.106865	2.014078
H	-2.609721	1.649623	-1.342830
H	-1.890796	0.630637	2.018675
H	2.742115	-0.370304	-2.501238
H	3.043621	-2.083509	1.410341
H	0.581425	4.794086	0.720782
H	-2.738584	4.016075	-1.881421
H	-2.485915	-2.191022	1.865225
H	-1.146134	5.622000	-0.859667
H	-0.536842	-4.704152	-0.792200

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	C13	1.339415
F2	C20	1.343450
O3	H28	0.964294
O3	C7	1.406484
N4	C19	1.335813
N4	N5	1.335123
N4	C8	1.440536
N5	C22	1.307274
N6	C19	1.311528
N6	C22	1.347711
C7	C10	1.523299
C7	C9	1.519675
C7	C8	1.545922
C8	H23	1.091613
C8	H24	1.087812
C9	C11	1.390934
C9	C12	1.388888
C10	C13	1.392298
C10	C14	1.392086
C11	H25	1.083581
C11	C15	1.385406
C12	C16	1.388081
C12	H26	1.080375
C13	C17	1.379083
C14	C18	1.388957
C14	H27	1.081266
C15	H29	1.082105
C15	C20	1.380836
C16	H30	1.082323
C16	C20	1.378804
C17	H31	1.082373
C17	C21	1.387636
C18	H32	1.081595
C18	C21	1.384840
C19	H33	1.077955
C21	H34	1.081824
C22	H35	1.079111

Solvation input


CPCM Dielectric	-0.03493597Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1056.79702053	Eh
Nuclear Repulsion	1820.07622794	Eh
Electronic Energy	-2876.87324846	Eh
One Electron Energy	-5059.41906026	Eh
Two Electron Energy	2182.54581180	Eh
Potential Energy	-2109.42041389	Eh
Kinetic Energy	1052.62339337	Eh
Virial Ratio	2.00396498
Dispersion correction	-0.019334454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.45280	10.29452	-2.15828
y	5.27737	-2.74854	2.52883
z	-3.09177	2.63160	-0.46017
μ [Debye]			8.53108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79702053	Eh
Final Single Point Energy	-1056.81635498
CPCM Dielectric	-0.03493597	Eh
Nuclear Repulsion	1820.07622794	Eh
Dispersion correction	-0.019334454	Eh

Report data

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