flumiclorac-pentyl_CONF25_gas

Title:	flumiclorac-pentyl_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364140
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_CONF25_gas
Cl	3.885817	2.182556	0.472579
F	-1.012050	2.771401	-0.482853
O	-2.103957	0.282315	2.811381
O	-2.065690	0.147002	-1.741821
O	2.994551	-0.310291	1.553959
O	3.015026	-2.013136	-0.493452
O	1.817378	-3.517614	0.669473
N	-1.702255	0.323645	0.534894
C	-6.296441	-0.409572	1.185570
C	-6.116670	-1.155440	-0.136894
C	-5.032825	-0.459550	2.047141
C	-5.002638	-0.545759	-0.991316
C	-3.844441	-0.195080	1.197835
C	-3.834095	-0.225928	-0.134171
C	-2.483338	0.158775	1.682442
C	-2.464828	0.099934	-0.613653
C	-0.368377	0.759019	0.531662
C	0.640541	-0.036608	1.059242
C	-0.046106	1.996963	0.008657
C	1.960342	0.393796	1.061207
C	1.433142	-0.626628	-2.617970
C	1.258851	2.444744	-0.011991
C	1.481389	-2.135850	-2.396271
C	2.255924	1.644909	0.513473
C	2.515503	-0.080174	-3.539841
C	2.752972	-2.655628	-1.749390
C	2.407927	1.427607	-3.717509
C	2.798243	-1.669155	1.825484
C	2.464839	-2.510010	0.598445
H	-6.549260	0.634664	0.980323
H	-7.137635	-0.828453	1.739797
H	-5.879530	-2.203030	0.069573
H	-7.052435	-1.155133	-0.697576
H	-5.084208	0.262588	2.864827
H	-4.926426	-1.439313	2.523997
H	-4.708462	-1.221809	-1.797152
H	-5.347168	0.368932	-1.484522
H	0.359751	-0.999719	1.462844
H	1.488408	-0.111861	-1.656510
H	0.450832	-0.372580	-3.023014
H	1.384005	-2.653523	-3.356400
H	0.620005	-2.447027	-1.799990
H	1.495129	3.411396	-0.434557
H	3.507528	-0.314950	-3.143927
H	2.451516	-0.573855	-4.515024
H	2.703727	-3.737337	-1.615111
H	3.627232	-2.430841	-2.359236
H	1.430507	1.712409	-4.109657
H	2.541632	1.940442	-2.763711
H	3.165102	1.806433	-4.404202
H	2.029779	-1.843347	2.585009
H	3.742320	-2.029288	2.240372

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	1.716767
F2	C19	1.332060
O3	C15	1.197370
O4	C16	1.197618
O5	C20	1.344668
O5	C28	1.399562
O6	C29	1.319784
O6	C26	1.434869
O7	C29	1.199799
N8	C15	1.397905
N8	C16	1.396683
N8	C17	1.403136
C9	C11	1.530205
C9	H31	1.090979
C9	C10	1.528904
C9	H30	1.093834
C10	H33	1.090881
C10	C12	1.530626
C10	H32	1.093759
C11	C13	1.484426
C11	H35	1.094828
C11	H34	1.092124
C12	C14	1.484076
C12	H36	1.092225
C12	H37	1.094812
C13	C15	1.487501
C13	C14	1.332403
C14	C16	1.486937
C17	C19	1.381991
C17	C18	1.388985
C18	H38	1.081351
C18	C20	1.388210
C19	C22	1.379800
C20	C24	1.397378
C21	C23	1.526181
C21	H39	1.091991
C21	C25	1.523143
C21	H40	1.092490
C22	C24	1.382029
C22	H43	1.081113
C23	H41	1.095133
C23	C26	1.518403
C23	H42	1.092870
C25	H45	1.094896
C25	C27	1.522019
C25	H44	1.093609
C26	H46	1.091123
C26	H47	1.089391
C27	H49	1.091150
C27	H48	1.090982
C27	H50	1.090124
C28	C29	1.524408
C28	H52	1.092295
C28	H51	1.094421

Total SCF energy

	Value	Units
Total Energy	-1805.18537104	Eh
Nuclear Repulsion	3130.61329422	Eh
Electronic Energy	-4935.79866526	Eh
One Electron Energy	-8699.22902640	Eh
Two Electron Energy	3763.43036113	Eh
Potential Energy	-3604.20568174	Eh
Kinetic Energy	1799.02031070	Eh
Virial Ratio	2.00342690
Dispersion correction	-0.031393071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.80756	16.67658	-1.13098
y	-18.38350	17.87867	-0.50483
z	-20.81897	20.53358	-0.28538
μ [Debye]			3.23059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18537104	Eh
Final Single Point Energy	-1805.21676411
Nuclear Repulsion	3130.61329422	Eh
Dispersion correction	-0.031393071	Eh

Report data

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