trifluralin_CONF5_gas

Title:	trifluralin_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378262
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_CONF5_gas
F	-4.176539	0.997391	-0.755683
F	-4.198881	-0.034833	1.127898
F	-4.145006	-1.158404	-0.704804
O	0.210981	-3.384773	-0.425459
O	0.026660	3.369851	0.658380
O	1.345362	-2.522310	1.175608
O	1.303963	2.703175	-0.927903
N	2.029258	0.070539	0.030005
N	0.558733	-2.458140	0.264759
N	0.460893	2.526026	-0.086602
C	2.853783	-0.811063	-0.787910
C	2.749139	0.915232	0.971596
C	0.667099	0.027619	0.030259
C	2.319080	-1.100576	-2.186189
C	3.545999	0.120990	2.003510
C	-0.080008	-1.166966	0.024737
C	-0.132606	1.191844	0.014791
C	-2.187066	-0.035693	-0.077027
C	-1.457340	-1.209683	-0.085424
C	-1.511065	1.170039	0.012216
C	2.203043	0.126272	-3.076379
C	4.247441	1.056232	2.978190
C	-3.684413	-0.059590	-0.105213
H	3.096591	-1.746585	-0.275360
H	3.805056	-0.284370	-0.908006
H	2.040694	1.535671	1.522425
H	3.413406	1.594415	0.427167
H	1.364159	-1.629045	-2.159862
H	3.019322	-1.811643	-2.631692
H	4.286498	-0.511960	1.509081
H	2.871703	-0.550813	2.537363
H	-1.952077	-2.170638	-0.124289
H	-2.051847	2.106908	0.021561
H	3.153892	0.656323	-3.145306
H	1.912725	-0.161468	-4.086358
H	1.463815	0.835246	-2.710938
H	3.532983	1.673482	3.525221
H	4.825035	0.496143	3.712342
H	4.935644	1.728710	2.463722

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	1.335106
F2	C23	1.336358
F3	C23	1.333809
O4	N9	1.206640
O5	N10	1.206481
O6	N9	1.205217
O7	N10	1.204133
N8	C11	1.458098
N8	C12	1.455448
N8	C13	1.362835
N9	C16	1.460387
N10	C17	1.463750
C11	H24	1.094013
C11	C14	1.524765
C11	H25	1.093960
C12	C15	1.526648
C12	H26	1.090986
C12	H27	1.094963
C13	C17	1.412511
C13	C16	1.408983
C14	H29	1.092899
C14	C21	1.520217
C14	H28	1.091717
C15	C22	1.522071
C15	H30	1.092440
C15	H31	1.091326
C16	C19	1.382391
C17	C20	1.378634
C18	C20	1.385183
C18	C23	1.497803
C18	C19	1.382325
C19	H32	1.081531
C20	H33	1.081784
C21	H36	1.087497
C21	H34	1.090788
C21	H35	1.089558
C22	H38	1.089171
C22	H37	1.091188
C22	H39	1.091113

Total SCF energy

	Value	Units
Total Energy	-1269.66160943	Eh
Nuclear Repulsion	2168.18218469	Eh
Electronic Energy	-3437.84379412	Eh
One Electron Energy	-6049.02266914	Eh
Two Electron Energy	2611.17887502	Eh
Potential Energy	-2534.59905504	Eh
Kinetic Energy	1264.93744562	Eh
Virial Ratio	2.00373470
Dispersion correction	-0.022256026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.71780	-47.91749	0.80031
y	1.63999	-1.69223	-0.05225
z	-0.00725	-0.06338	-0.07064
μ [Debye]			2.04644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66160943	Eh
Final Single Point Energy	-1269.68386545
Nuclear Repulsion	2168.18218469	Eh
Dispersion correction	-0.022256026	Eh

Report data

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