flumiclorac-pentyl_CONF126_gas

Title:	flumiclorac-pentyl_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364194
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_CONF126_gas
Cl	3.818293	2.637131	2.494904
F	-1.066225	3.264490	1.502704
O	-1.769750	-0.984887	1.966158
O	-1.675330	2.177967	-1.310829
O	3.322685	0.033859	1.456185
O	3.350886	-2.639896	-0.888153
O	3.275265	-0.416545	-1.244626
N	-1.376643	0.738265	0.475021
C	-5.735742	-0.864573	-0.267982
C	-5.383967	-0.412764	-1.685676
C	-4.499670	-1.317336	0.512306
C	-4.429993	0.783151	-1.683066
C	-3.387968	-0.362519	0.278897
C	-3.360735	0.562882	-0.678350
C	-2.117725	-0.295678	1.049290
C	-2.072094	1.301828	-0.599306
C	-0.132161	1.185937	0.945786
C	0.976761	0.350320	0.920359
C	-0.001631	2.464402	1.454888
C	2.204078	0.778913	1.403070
C	0.738560	-2.565977	-2.323689
C	1.212203	2.923897	1.921651
C	1.895191	-3.511019	-2.626251
C	2.306316	2.080515	1.900634
C	-0.592412	-3.076054	-2.862020
C	3.265326	-2.958472	-2.282790
C	-1.762968	-2.198601	-2.446415
C	3.303340	-1.281546	1.000473
C	3.306621	-1.362858	-0.516718
H	-6.213517	-0.037903	0.265592
H	-6.466777	-1.673670	-0.302868
H	-4.916152	-1.242779	-2.223687
H	-6.292046	-0.160514	-2.235186
H	-4.714973	-1.398922	1.579973
H	-4.186897	-2.318355	0.196272
H	-3.993166	0.942879	-2.671415
H	-4.965924	1.707573	-1.444102
H	0.846883	-0.638747	0.505096
H	0.944521	-1.574102	-2.737219
H	0.649139	-2.433183	-1.240054
H	1.908733	-3.745728	-3.695508
H	1.737741	-4.462142	-2.109469
H	1.299976	3.928398	2.311071
H	-0.542629	-3.134286	-3.953144
H	-0.761386	-4.098819	-2.511865
H	4.037386	-3.706364	-2.467089
H	3.492874	-2.077977	-2.884446
H	-1.880774	-2.192230	-1.361643
H	-1.620086	-1.164738	-2.766767
H	-2.701959	-2.550825	-2.875021
H	2.460435	-1.857871	1.403153
H	4.211199	-1.751904	1.383735

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	1.717281
F2	C19	1.332587
O3	C15	1.198642
O4	C16	1.196372
O5	C20	1.345068
O5	C28	1.392242
O6	C29	1.330695
O6	C26	1.433117
O7	C29	1.194295
N8	C16	1.398368
N8	C15	1.395717
N8	C17	1.403840
C9	C10	1.528965
C9	C11	1.530267
C9	H31	1.090994
C9	H30	1.093779
C10	C12	1.529799
C10	H33	1.090962
C10	H32	1.094181
C11	H35	1.095328
C11	H34	1.092211
C11	C13	1.483926
C12	H36	1.092321
C12	H37	1.094935
C12	C14	1.483673
C13	C15	1.487108
C13	C14	1.331702
C14	C16	1.487577
C17	C19	1.382279
C17	C18	1.388744
C18	C20	1.386726
C18	H38	1.080539
C19	C22	1.379274
C20	C24	1.397208
C21	H39	1.094186
C21	C23	1.523957
C21	H40	1.095397
C21	C25	1.523636
C22	C24	1.381600
C22	H43	1.080914
C23	C26	1.516754
C23	H41	1.094798
C23	H42	1.093841
C25	H44	1.093810
C25	H45	1.094170
C25	C27	1.520807
C26	H47	1.090431
C26	H46	1.090589
C27	H48	1.091169
C27	H49	1.091748
C27	H50	1.090628
C28	C29	1.519372
C28	H51	1.097630
C28	H52	1.091941

Total SCF energy

	Value	Units
Total Energy	-1805.18504760	Eh
Nuclear Repulsion	3080.11534201	Eh
Electronic Energy	-4885.30038961	Eh
One Electron Energy	-8598.17673398	Eh
Two Electron Energy	3712.87634438	Eh
Potential Energy	-3604.20833863	Eh
Kinetic Energy	1799.02329103	Eh
Virial Ratio	2.00342506
Dispersion correction	-0.030303766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.03348	28.86494	-1.16854
y	-40.35819	38.38402	-1.97417
z	-33.37601	32.55358	-0.82243
μ [Debye]			6.19448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1850476	Eh
Final Single Point Energy	-1805.21535137
Nuclear Repulsion	3080.11534201	Eh
Dispersion correction	-0.030303766	Eh

Report data

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