flumiclorac-pentyl_CONF36_gas

Title:	flumiclorac-pentyl_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364105
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_CONF36_gas
Cl	4.165411	2.784194	1.169006
F	-0.613682	3.389753	-0.270540
O	-1.293580	0.804308	-1.891174
O	-2.092610	0.568357	2.584507
O	3.226130	0.192070	1.905511
O	2.936937	-1.650111	0.022029
O	2.082078	-3.152231	1.456113
N	-1.337850	0.839394	0.416601
C	-5.360881	-1.062445	-1.083186
C	-5.855078	-0.441035	0.223498
C	-4.214857	-0.259110	-1.702021
C	-4.756485	-0.396308	1.287668
C	-3.252917	0.127826	-0.640271
C	-3.485898	0.058290	0.670026
C	-1.870697	0.629160	-0.855682
C	-2.269086	0.505695	1.401732
C	-0.037019	1.312867	0.645185
C	0.922593	0.490354	1.219385
C	0.311529	2.592804	0.261376
C	2.228514	0.927047	1.385605
C	0.710694	-2.874563	-2.786329
C	1.602240	3.055483	0.418498
C	1.099688	-2.125102	-1.517231
C	2.553950	2.223656	0.977315
C	-0.734406	-2.623458	-3.201089
C	2.536286	-2.414896	-1.122450
C	-1.111294	-3.355005	-4.481027
C	2.953823	-1.113243	2.324790
C	2.597884	-2.095465	1.216705
H	-5.019935	-2.083792	-0.890705
H	-6.183522	-1.140216	-1.795366
H	-6.206862	0.576136	0.028511
H	-6.713120	-0.997894	0.602493
H	-3.706933	-0.831835	-2.481711
H	-4.592674	0.642313	-2.195268
H	-5.034244	0.262555	2.113399
H	-4.606960	-1.384153	1.735355
H	0.610788	-0.500460	1.519402
H	0.863822	-3.949582	-2.642134
H	1.375649	-2.580430	-3.605471
H	0.427470	-2.419554	-0.706326
H	0.969466	-1.050328	-1.668171
H	1.862788	4.057928	0.109111
H	-1.400004	-2.935455	-2.389512
H	-0.893462	-1.549511	-3.327449
H	2.685451	-3.480419	-0.936458
H	3.220828	-2.107919	-1.912978
H	-0.985507	-4.433943	-4.375472
H	-2.149834	-3.170736	-4.757225
H	-0.489053	-3.032720	-5.317523
H	2.157863	-1.151945	3.076805
H	3.865156	-1.468684	2.810139

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	1.716903
F2	C19	1.331945
O3	C15	1.198326
O4	C16	1.197509
O5	C20	1.343775
O5	C28	1.397780
O6	C29	1.319298
O6	C26	1.433614
O7	C29	1.200053
N8	C16	1.396080
N8	C15	1.395288
N8	C17	1.403064
C9	H30	1.093820
C9	H31	1.090865
C9	C10	1.528988
C9	C11	1.530253
C10	C12	1.530152
C10	H33	1.090855
C10	H32	1.093805
C11	C13	1.484035
C11	H35	1.094807
C11	H34	1.092665
C12	H36	1.092283
C12	C14	1.484093
C12	H37	1.094815
C13	C15	1.486025
C13	C14	1.332664
C14	C16	1.488689
C17	C19	1.380954
C17	C18	1.388196
C18	C20	1.386997
C18	H38	1.081178
C19	C22	1.380107
C20	C24	1.397785
C21	H40	1.095296
C21	C23	1.524342
C21	H39	1.095402
C21	C25	1.524268
C22	H43	1.080973
C22	C24	1.382015
C23	C26	1.517777
C23	H41	1.093685
C23	H42	1.093106
C25	H44	1.094998
C25	H45	1.092990
C25	C27	1.521659
C26	H46	1.091871
C26	H47	1.089847
C27	H50	1.091227
C27	H48	1.091362
C27	H49	1.090324
C28	H51	1.095708
C28	C29	1.522926
C28	H52	1.091984

Total SCF energy

	Value	Units
Total Energy	-1805.18659058	Eh
Nuclear Repulsion	3090.11775559	Eh
Electronic Energy	-4895.30434618	Eh
One Electron Energy	-8617.89200639	Eh
Two Electron Energy	3722.58766021	Eh
Potential Energy	-3604.21118746	Eh
Kinetic Energy	1799.02459688	Eh
Virial Ratio	2.00342519
Dispersion correction	-0.029333717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.11112	30.91037	-1.20076
y	-39.77578	39.09761	-0.67817
z	-27.31528	26.67754	-0.63774
μ [Debye]			3.86190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18659058	Eh
Final Single Point Energy	-1805.2159243
Nuclear Repulsion	3090.11775559	Eh
Dispersion correction	-0.029333717	Eh

Report data

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