flumiclorac-pentyl_CONF44_gas

Title:	flumiclorac-pentyl_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364087
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_CONF44_gas
Cl	3.777867	1.513459	-2.220325
F	-1.012582	2.698271	-1.262728
O	-2.844825	0.497129	-2.506438
O	-1.280687	-0.356090	1.686873
O	2.931758	-1.057436	-1.313955
O	2.638590	-1.509204	1.320063
O	1.891469	-3.593165	0.967719
N	-1.692593	0.141518	-0.534259
C	-6.207568	-0.926393	0.210190
C	-5.825334	-0.457689	1.614484
C	-5.401018	-0.203381	-0.870472
C	-4.357335	-0.749531	1.931569
C	-3.976374	-0.130663	-0.461019
C	-3.517294	-0.380628	0.764581
C	-2.831165	0.219815	-1.342602
C	-2.039593	-0.215640	0.768667
C	-0.392844	0.458954	-0.954786
C	0.597210	-0.514243	-0.972942
C	-0.075826	1.752650	-1.321691
C	1.900420	-0.197264	-1.328189
C	1.949212	0.883850	3.311476
C	1.199113	2.081954	-1.734713
C	2.798169	-0.378126	3.457013
C	2.180411	1.109028	-1.737318
C	1.961592	1.567612	1.948298
C	2.311939	-1.607562	2.718051
C	3.348406	1.975265	1.474362
C	2.708304	-2.371648	-0.895807
C	2.353667	-2.557651	0.573783
H	-6.032077	-2.003028	0.128921
H	-7.274053	-0.772879	0.039835
H	-6.003108	0.618446	1.697011
H	-6.465599	-0.935079	2.357535
H	-5.493291	-0.706203	-1.835686
H	-5.782468	0.810636	-1.028446
H	-4.030169	-0.206696	2.821170
H	-4.212806	-1.810038	2.162192
H	0.315365	-1.517465	-0.684354
H	2.294081	1.601649	4.062558
H	0.915605	0.643463	3.576423
H	2.804019	-0.654463	4.515561
H	3.844110	-0.185099	3.203241
H	1.429679	3.094691	-2.034575
H	1.484963	0.926548	1.207088
H	1.329057	2.456673	2.018351
H	2.784392	-2.503758	3.125644
H	1.230123	-1.723809	2.822821
H	3.880975	2.539960	2.243227
H	3.959639	1.112151	1.210683
H	3.292022	2.607525	0.588840
H	3.643446	-2.905048	-1.079110
H	1.938404	-2.874087	-1.491686

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	1.717185
F2	C19	1.332362
O3	C15	1.196497
O4	C16	1.199486
O5	C28	1.397116
O5	C20	1.343040
O6	C26	1.439009
O6	C29	1.318088
O7	C29	1.200459
N8	C17	1.402482
N8	C15	1.398533
N8	C16	1.394843
C9	H31	1.090861
C9	H30	1.093867
C9	C10	1.528996
C9	C11	1.530065
C10	C12	1.529946
C10	H33	1.090855
C10	H32	1.093838
C11	C13	1.484099
C11	H35	1.094847
C11	H34	1.092237
C12	H36	1.092290
C12	C14	1.484459
C12	H37	1.094875
C13	C15	1.487120
C13	C14	1.332416
C14	C16	1.486889
C17	C19	1.381582
C17	C18	1.388398
C18	H38	1.081284
C18	C20	1.387455
C19	C22	1.380035
C20	C24	1.397204
C21	C25	1.525103
C21	H39	1.094666
C21	C23	1.527905
C21	H40	1.093767
C22	C24	1.381860
C22	H43	1.081071
C23	H42	1.093459
C23	H41	1.094038
C23	C26	1.514595
C25	C27	1.521200
C25	H45	1.093361
C25	H44	1.089739
C26	H47	1.093076
C26	H46	1.092022
C27	H48	1.092549
C27	H50	1.089533
C27	H49	1.089999
C28	H51	1.092065
C28	C29	1.523174
C28	H52	1.095565

Total SCF energy

	Value	Units
Total Energy	-1805.18432582	Eh
Nuclear Repulsion	3145.06669200	Eh
Electronic Energy	-4950.25101782	Eh
One Electron Energy	-8728.18891828	Eh
Two Electron Energy	3777.93790046	Eh
Potential Energy	-3604.20981243	Eh
Kinetic Energy	1799.02548661	Eh
Virial Ratio	2.00342343
Dispersion correction	-0.032429609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53159	12.34493	-1.18667
y	-6.88088	6.63480	-0.24608
z	31.57650	-30.75499	0.82151
μ [Debye]			3.72146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18432582	Eh
Final Single Point Energy	-1805.21675543
Nuclear Repulsion	3145.066692	Eh
Dispersion correction	-0.032429609	Eh

Report data

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