trifluralin_CONF6_gas

Title:	trifluralin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378261
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_CONF6_gas
F	-4.366432	-0.026246	1.289009
F	-4.363362	-1.113736	-0.565109
F	-4.377975	1.041506	-0.575364
O	1.208083	-2.542400	1.133323
O	1.092377	2.599643	-1.083369
O	-0.058618	-3.411532	-0.361442
O	-0.054995	3.373010	0.555531
N	1.832157	0.002010	-0.031157
N	0.351875	-2.481668	0.288270
N	0.307457	2.486035	-0.176560
C	2.533351	-0.872339	-0.959331
C	2.626308	0.889825	0.803432
C	0.471223	0.000662	0.024357
C	3.417961	-0.108920	-1.941323
C	3.643435	0.143320	1.660603
C	-0.290227	-1.185099	0.075504
C	-0.307375	1.174465	0.018460
C	-2.381529	-0.021157	0.036795
C	-1.669573	-1.208258	0.026636
C	-1.686515	1.175646	0.072603
C	4.002820	-1.049865	-2.985917
C	4.396567	1.105359	2.568102
C	-3.879539	-0.030264	0.044955
H	1.791602	-1.418008	-1.546013
H	3.128017	-1.622330	-0.429061
H	1.954185	1.421535	1.480002
H	3.137270	1.648911	0.203258
H	4.231239	0.393458	-1.411416
H	2.827989	0.673879	-2.421634
H	4.360684	-0.384311	1.027056
H	3.129285	-0.617897	2.249886
H	-2.180018	-2.161763	0.026050
H	-2.211743	2.121346	0.075651
H	4.644060	-0.512279	-3.683073
H	4.604323	-1.835965	-2.527144
H	3.218178	-1.534439	-3.569061
H	4.924479	1.867484	1.992752
H	3.722676	1.620114	3.254393
H	5.136442	0.578959	3.169767

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	1.335946
F2	C23	1.334232
F3	C23	1.334888
O4	N9	1.204531
O5	N10	1.204703
O6	N9	1.206349
O7	N10	1.205841
N8	C11	1.455220
N8	C12	1.454452
N8	C13	1.362066
N9	C16	1.462414
N10	C17	1.461597
C11	C14	1.526320
C11	H25	1.094212
C11	H24	1.091853
C12	C15	1.525306
C12	H26	1.091885
C12	H27	1.094305
C13	C17	1.408568
C13	C16	1.410125
C14	C21	1.522700
C14	H28	1.092980
C14	H29	1.091577
C15	C22	1.521933
C15	H31	1.091355
C15	H30	1.092805
C16	C19	1.380406
C17	C20	1.380203
C18	C20	1.384436
C18	C19	1.384266
C18	C23	1.498060
C19	H32	1.081539
C20	H33	1.081768
C21	H35	1.090977
C21	H36	1.091115
C21	H34	1.089134
C22	H37	1.091125
C22	H38	1.090916
C22	H39	1.089272

Total SCF energy

	Value	Units
Total Energy	-1269.66356314	Eh
Nuclear Repulsion	2134.08871949	Eh
Electronic Energy	-3403.75228264	Eh
One Electron Energy	-5980.85411558	Eh
Two Electron Energy	2577.10183294	Eh
Potential Energy	-2534.60306937	Eh
Kinetic Energy	1264.93950623	Eh
Virial Ratio	2.00373461
Dispersion correction	-0.020816975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	55.80227	-54.93271	0.86956
y	0.35516	-0.33493	0.02023
z	-2.07735	1.98481	-0.09254
μ [Debye]			2.22331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66356314	Eh
Final Single Point Energy	-1269.68438012
Nuclear Repulsion	2134.08871949	Eh
Dispersion correction	-0.020816975	Eh

Report data

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