trifluralin_CONF1_water

Title:	trifluralin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/378251
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_CONF1_water
F	-4.159656	1.007388	-0.647633
F	-4.091286	0.063049	1.276884
F	-4.143338	-1.139467	-0.504214
O	0.214736	-3.347792	-0.544904
O	0.066678	3.432066	0.529873
O	1.399257	-2.578245	1.055671
O	1.279889	2.709589	-1.072568
N	2.085615	0.105525	0.029236
N	0.589657	-2.446830	0.169289
N	0.478020	2.548688	-0.184736
C	2.933834	-0.790023	-0.759647
C	2.813174	1.103252	0.813345
C	0.730534	0.055705	0.012872
C	2.440949	-1.111511	-2.165555
C	3.740753	0.494429	1.860237
C	-0.025996	-1.140907	-0.011567
C	-0.084912	1.216629	0.000784
C	-2.139516	-0.010583	-0.023240
C	-1.408080	-1.180691	-0.075679
C	-1.461876	1.194861	0.040044
C	2.262381	0.102575	-3.060889
C	3.008105	-0.139839	3.030269
C	-3.633468	-0.024240	0.020681
H	3.175506	-1.710336	-0.222748
H	3.882728	-0.261706	-0.868891
H	2.112055	1.735456	1.357410
H	3.392008	1.742550	0.142501
H	1.522347	-1.699795	-2.169436
H	3.202023	-1.770140	-2.589600
H	4.363863	1.314838	2.224702
H	4.427627	-0.219919	1.401209
H	-1.905112	-2.141316	-0.097934
H	-2.003952	2.131180	0.050223
H	2.120254	-0.208492	-4.095893
H	1.391650	0.693617	-2.783799
H	3.136314	0.754249	-3.029101
H	2.365665	0.587629	3.529727
H	2.382361	-0.974249	2.720224
H	3.712994	-0.518786	3.770935

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	1.337077
F2	C23	1.339874
F3	C23	1.333872
O4	N9	1.209285
O5	N10	1.208398
O6	N9	1.207640
O7	N10	1.207116
N8	C12	1.462747
N8	C11	1.464178
N8	C13	1.356095
N9	C16	1.455051
N10	C17	1.457975
C11	H24	1.092539
C11	C14	1.524096
C11	H25	1.091537
C12	C15	1.525468
C12	H26	1.089613
C12	H27	1.092603
C13	C17	1.418747
C13	C16	1.415915
C14	H28	1.090836
C14	H29	1.092172
C14	C21	1.519050
C15	C22	1.519225
C15	H30	1.092782
C15	H31	1.092152
C16	C19	1.384142
C17	C20	1.377696
C18	C23	1.494660
C18	C19	1.380906
C18	C20	1.384303
C19	H32	1.081821
C20	H33	1.081963
C21	H36	1.090618
C21	H34	1.090044
C21	H35	1.088247
C22	H37	1.091511
C22	H39	1.090438
C22	H38	1.088082

Solvation input


CPCM Dielectric	-0.02585507Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1269.66293786	Eh
Nuclear Repulsion	2183.81188052	Eh
Electronic Energy	-3453.47481838	Eh
One Electron Energy	-6079.81529398	Eh
Two Electron Energy	2626.34047560	Eh
Potential Energy	-2534.55498328	Eh
Kinetic Energy	1264.89204542	Eh
Virial Ratio	2.00377178
Dispersion correction	-0.023020742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.37699	-45.29832	1.07867
y	-0.50661	0.54355	0.03694
z	-0.64663	0.57760	-0.06903
μ [Debye]			2.74898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.66293786	Eh
Final Single Point Energy	-1269.6859586
CPCM Dielectric	-0.02585507	Eh
Nuclear Repulsion	2183.81188052	Eh
Dispersion correction	-0.023020742	Eh

Report data

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