ethalfluralin_CONF2_octanol

Title:	ethalfluralin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378427
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H14F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethalfluralin_CONF2_octanol
F	4.051326	0.511602	1.175236
F	4.052390	1.035223	-0.907711
F	4.249238	-1.023572	-0.314706
O	0.185259	-3.581013	0.812544
O	-1.506529	1.539329	-2.171216
O	-1.202175	-2.356204	1.880139
O	-0.538370	2.997327	-0.943052
N	-2.054089	-0.560354	-0.177722
N	-0.331413	-2.518519	1.061044
N	-0.766110	1.858418	-1.272420
C	-0.705695	-0.367228	-0.154058
C	-3.037289	0.480222	0.071534
C	-2.614539	-1.803954	-0.707024
C	0.177707	-1.342171	0.364856
C	-0.046098	0.798634	-0.587721
C	2.135710	-0.040255	-0.073686
C	1.550725	-1.218513	0.363505
C	1.321705	0.985849	-0.513243
C	-2.692797	1.507956	1.120299
C	-3.322548	-1.605937	-2.038875
C	3.622656	0.122501	-0.032343
C	-3.458841	2.786600	0.973427
C	-1.848346	1.298527	2.125856
H	-3.938735	-0.039116	0.415369
H	-3.346355	0.991093	-0.845032
H	-1.819794	-2.529000	-0.871394
H	-3.303630	-2.231982	0.024997
H	2.154999	-2.022566	0.763968
H	1.745160	1.917549	-0.863802
H	-3.681233	-2.571726	-2.396654
H	-4.186872	-0.947280	-1.963024
H	-2.645193	-1.201157	-2.790554
H	-3.238646	3.279856	0.023705
H	-4.535682	2.597329	0.980125
H	-3.237181	3.484282	1.779528
H	-1.320175	0.366355	2.275189
H	-1.674219	2.067132	2.868610

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	C21	1.339181
F2	C21	1.335665
F3	C21	1.336345
O4	N9	1.207309
O5	N10	1.207424
O6	N9	1.206437
O7	N10	1.207254
N8	C12	1.453138
N8	C13	1.463149
N8	C11	1.362360
N9	C14	1.458655
N10	C15	1.452712
C11	C14	1.414279
C11	C15	1.407965
C12	C19	1.508251
C12	H25	1.093894
C12	H24	1.095691
C13	H26	1.088269
C13	H27	1.092661
C13	C20	1.521287
C14	C17	1.378576
C15	C18	1.382563
C16	C21	1.496398
C16	C17	1.386231
C16	C18	1.381559
C17	H28	1.082598
C18	H29	1.081790
C19	C23	1.329700
C19	C22	1.497773
C20	H32	1.089806
C20	H31	1.089329
C20	H30	1.090600
C22	H34	1.093369
C22	H33	1.092593
C22	H35	1.088895
C23	H37	1.082939
C23	H36	1.081762

Solvation input


CPCM Dielectric	-0.02400936Eh
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	-1268.43860626	Eh
Nuclear Repulsion	2150.57869358	Eh
Electronic Energy	-3419.01729984	Eh
One Electron Energy	-6012.35137221	Eh
Two Electron Energy	2593.33407237	Eh
Potential Energy	-2532.15149111	Eh
Kinetic Energy	1263.71288485	Eh
Virial Ratio	2.00373955
Dispersion correction	-0.022041434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.52971	41.51557	-1.01414
y	2.67631	-2.74471	-0.06840
z	-0.44101	0.13032	-0.31069
μ [Debye]			2.70160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1268.43860626	Eh
Final Single Point Energy	-1268.46064769
CPCM Dielectric	-0.02400936	Eh
Nuclear Repulsion	2150.57869358	Eh
Dispersion correction	-0.022041434	Eh

Report data

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