trifluralin_CONF64_octanol

Title:	trifluralin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378253
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16F3N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
trifluralin_CONF64_octanol
F	-4.187522	1.093986	1.110592
F	-4.114486	-1.056492	1.183384
F	-4.391057	-0.050353	-0.696715
O	0.169267	-3.153366	-0.821809
O	-0.010102	3.539207	0.235558
O	1.375348	-2.530837	0.829973
O	1.025734	2.640598	-1.405696
N	1.926011	0.145276	-0.249626
N	0.526126	-2.342339	-0.002636
N	0.310475	2.588381	-0.435149
C	2.497648	-0.424481	-1.468869
C	2.762525	1.076511	0.499941
C	0.560124	0.139839	-0.114114
C	3.751676	-1.263213	-1.274695
C	3.479080	0.433089	1.684920
C	-0.166768	-1.057762	-0.002677
C	-0.247611	1.289848	-0.084848
C	-2.258064	0.055082	0.277577
C	-1.535029	-1.120380	0.148987
C	-1.607285	1.269533	0.159217
C	4.200131	-1.869899	-2.595841
C	2.549936	0.104759	2.842452
C	-3.740800	0.010412	0.472033
H	2.722551	0.395315	-2.164116
H	1.734558	-1.025605	-1.967928
H	2.177932	1.903310	0.906023
H	3.486376	1.521743	-0.186945
H	3.568204	-2.056206	-0.547113
H	4.558103	-0.646009	-0.870918
H	4.239101	1.143053	2.024578
H	4.017046	-0.461521	1.366052
H	-2.020093	-2.085988	0.218315
H	-2.155228	2.202011	0.193798
H	5.107114	-2.461103	-2.466841
H	3.435286	-2.528734	-3.011792
H	4.414084	-1.100363	-3.340334
H	3.104013	-0.325336	3.678204
H	2.046049	1.001150	3.210579
H	1.781020	-0.614443	2.562445

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	C23	1.334710
F2	C23	1.335644
F3	C23	1.338842
O4	N9	1.206714
O5	N10	1.206933
O6	N9	1.204138
O7	N10	1.206766
N8	C12	1.459042
N8	C11	1.462171
N8	C13	1.372603
N9	C16	1.459534
N10	C17	1.456145
C11	C14	1.521105
C11	H24	1.098187
C11	H25	1.092116
C12	H26	1.090985
C12	H27	1.092705
C12	C15	1.526964
C13	C17	1.405636
C13	C16	1.405361
C14	H28	1.091730
C14	H29	1.092841
C14	C21	1.521383
C15	H30	1.094097
C15	C22	1.520194
C15	H31	1.091518
C16	C19	1.378064
C17	C20	1.381555
C18	C23	1.496100
C18	C20	1.382900
C18	C19	1.386011
C19	H32	1.082817
C20	H33	1.082106
C21	H36	1.091893
C21	H35	1.091818
C21	H34	1.090312
C22	H39	1.089444
C22	H37	1.091084
C22	H38	1.092216

Solvation input


CPCM Dielectric	-0.02216540Eh
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	-1269.67166405	Eh
Nuclear Repulsion	2158.94127448	Eh
Electronic Energy	-3428.61293853	Eh
One Electron Energy	-6030.01735527	Eh
Two Electron Energy	2601.40441674	Eh
Potential Energy	-2534.57511126	Eh
Kinetic Energy	1264.90344721	Eh
Virial Ratio	2.00376963
Dispersion correction	-0.022323024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.26828	-50.72070	0.54758
y	-4.49465	4.52749	0.03284
z	-2.17565	2.23277	0.05712
μ [Debye]			1.40188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.67166405	Eh
Final Single Point Energy	-1269.69398707
CPCM Dielectric	-0.0221654	Eh
Nuclear Repulsion	2158.94127448	Eh
Dispersion correction	-0.022323024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License