flumiclorac-pentyl_CONF306_gas

Title:	flumiclorac-pentyl_CONF306_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364123
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF306_gas
Cl	4.053795	3.060913	1.659514
F	-0.659196	3.418821	-0.053040
O	-1.100351	0.968439	-2.014353
O	-1.983509	0.236615	2.393588
O	3.340856	0.303934	1.951903
O	2.428895	-2.791912	0.548562
O	3.533911	-1.095112	-0.426136
N	-1.187487	0.754513	0.285488
C	-5.184947	-0.955535	-1.495259
C	-5.696325	-0.501168	-0.127907
C	-4.032023	-0.082286	-1.992552
C	-4.612067	-0.592924	0.947602
C	-3.079963	0.159918	-0.880638
C	-3.332953	-0.067568	0.407687
C	-1.694318	0.684361	-1.013967
C	-2.134808	0.304150	1.207362
C	0.063693	1.295950	0.621196
C	1.067485	0.492394	1.143011
C	0.307105	2.642892	0.436380
C	2.311542	1.018145	1.460655
C	0.447404	-3.361651	-2.623515
C	1.530999	3.195587	0.753624
C	0.808257	-2.759137	-1.269909
C	2.526285	2.384763	1.265887
C	-0.862860	-2.835923	-3.203865
C	2.088850	-3.363566	-0.721628
C	-2.095787	-3.240312	-2.405941
C	3.225591	-1.088789	1.957225
C	3.093200	-1.639543	0.541707
H	-4.843886	-1.992882	-1.426572
H	-5.998253	-0.943896	-2.222347
H	-6.044388	0.533348	-0.198116
H	-6.560103	-1.098617	0.167304
H	-3.519911	-0.544700	-2.839101
H	-4.403633	0.879084	-2.362144
H	-4.899421	-0.042033	1.845907
H	-4.470365	-1.629808	1.269691
H	0.839710	-0.554883	1.285454
H	0.389632	-4.452950	-2.540955
H	1.256456	-3.151789	-3.328886
H	0.002444	-2.925603	-0.549503
H	0.923187	-1.676985	-1.381584
H	1.707273	4.251154	0.601388
H	-0.814515	-1.746111	-3.285009
H	-0.963462	-3.210475	-4.225375
H	1.960104	-4.428762	-0.528143
H	2.913191	-3.242686	-1.426900
H	-3.010212	-2.935112	-2.915967
H	-2.144809	-4.322810	-2.273563
H	-2.113722	-2.785706	-1.414159
H	2.401961	-1.437259	2.589665
H	4.150770	-1.466811	2.397677

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.716219
F2	C19	1.332417
O3	C15	1.197610
O4	C16	1.197741
O5	C28	1.397495
O5	C20	1.345700
O6	C26	1.433807
O6	C29	1.330151
O7	C29	1.194718
N8	C16	1.396458
N8	C15	1.396561
N8	C17	1.404032
C9	H31	1.090990
C9	H30	1.094134
C9	C10	1.528924
C9	C11	1.529411
C10	H32	1.093755
C10	C12	1.529952
C10	H33	1.090966
C11	H34	1.092122
C11	C13	1.483723
C11	H35	1.094954
C12	H37	1.094965
C12	H36	1.092248
C12	C14	1.484466
C13	C15	1.487558
C13	C14	1.332492
C14	C16	1.487685
C17	C19	1.381180
C17	C18	1.387657
C18	C20	1.387440
C18	H38	1.081185
C19	C22	1.379867
C20	C24	1.397030
C21	C23	1.524955
C21	H39	1.095941
C21	H40	1.093689
C21	C25	1.526430
C22	C24	1.382188
C22	H43	1.080958
C23	C26	1.518507
C23	H42	1.093953
C23	H41	1.093632
C25	H45	1.092654
C25	H44	1.093898
C25	C27	1.523260
C26	H46	1.090254
C26	H47	1.091585
C27	H48	1.090618
C27	H49	1.091663
C27	H50	1.091155
C28	H51	1.095344
C28	H52	1.092179
C28	C29	1.524647

Total SCF energy

	Value	Units
Total Energy	-1805.18363910	Eh
Nuclear Repulsion	3109.09128157	Eh
Electronic Energy	-4914.27492068	Eh
One Electron Energy	-8655.90041131	Eh
Two Electron Energy	3741.62549063	Eh
Potential Energy	-3604.20168781	Eh
Kinetic Energy	1799.01804870	Eh
Virial Ratio	2.00342720
Dispersion correction	-0.030923575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.80950	34.18170	-1.62780
y	-44.14421	42.42836	-1.71584
z	-24.32552	24.12244	-0.20309
μ [Debye]			6.03381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1836391	Eh
Final Single Point Energy	-1805.21456268
Nuclear Repulsion	3109.09128157	Eh
Dispersion correction	-0.030923575	Eh

Report data

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