flumiclorac-pentyl_CONF58_gas

Title:	flumiclorac-pentyl_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364074
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_CONF58_gas
Cl	3.810030	1.279056	-2.070051
F	-1.010824	2.569228	-1.472650
O	-2.395130	-1.344137	-2.238426
O	-1.862648	1.400777	1.357979
O	2.837329	-1.285428	-1.279901
O	2.944402	-1.573202	1.341703
O	1.767245	-3.480472	1.285369
N	-1.753067	0.096840	-0.549159
C	-6.346249	-0.765181	-0.051615
C	-5.971400	-0.544406	1.414492
C	-5.185418	-1.355401	-0.855102
C	-4.818015	0.450207	1.563277
C	-3.927730	-0.653380	-0.496589
C	-3.769909	0.147072	0.556695
C	-2.644948	-0.721866	-1.246433
C	-2.375896	0.665223	0.563994
C	-0.431470	0.360794	-0.941054
C	0.534991	-0.636922	-0.891414
C	-0.079212	1.620641	-1.384309
C	1.846167	-0.378180	-1.265128
C	3.200022	1.095532	2.426040
C	1.223266	1.912867	-1.734564
C	3.513145	-0.187019	3.193708
C	2.179652	0.918369	-1.667904
C	1.723675	1.471964	2.386343
C	2.739359	-1.410002	2.749928
C	1.499571	2.865183	1.817389
C	2.589648	-2.561502	-0.763755
C	2.370170	-2.596563	0.742722
H	-7.215309	-1.420620	-0.122740
H	-6.640840	0.189771	-0.496259
H	-6.838183	-0.190995	1.974652
H	-5.681448	-1.499846	1.861059
H	-5.074353	-2.425158	-0.650403
H	-5.369271	-1.278381	-1.929050
H	-5.169326	1.477344	1.421169
H	-4.396723	0.419502	2.570503
H	0.226087	-1.616502	-0.552769
H	3.581840	1.020333	1.404266
H	3.764325	1.908148	2.893730
H	3.289957	-0.044173	4.255587
H	4.584695	-0.394903	3.134723
H	1.489378	2.909689	-2.057474
H	1.164829	0.752238	1.782665
H	1.296767	1.418935	3.393393
H	3.079140	-2.301670	3.281754
H	1.669768	-1.299800	2.945031
H	0.437028	3.083788	1.722834
H	1.948337	3.630313	2.453376
H	1.947519	2.958789	0.826943
H	3.478563	-3.153601	-0.992198
H	1.743377	-3.057716	-1.249763

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	1.717542
F2	C19	1.332487
O3	C15	1.197364
O4	C16	1.197863
O5	C28	1.398613
O5	C20	1.343771
O6	C26	1.432402
O6	C29	1.317493
O7	C29	1.199700
N8	C16	1.396454
N8	C17	1.403521
N8	C15	1.397112
C9	C10	1.529288
C9	H30	1.090837
C9	C11	1.530189
C9	H31	1.093812
C10	H33	1.093782
C10	H32	1.090867
C10	C12	1.530258
C11	H35	1.092290
C11	H34	1.094814
C11	C13	1.484299
C12	H37	1.092215
C12	H36	1.094817
C12	C14	1.484461
C13	C15	1.487443
C13	C14	1.332306
C14	C16	1.487214
C17	C19	1.381222
C17	C18	1.389945
C18	H38	1.081517
C18	C20	1.387729
C19	C22	1.380045
C20	C24	1.398027
C21	C23	1.527186
C21	C25	1.524099
C21	H40	1.094311
C21	H39	1.093372
C22	C24	1.381356
C22	H43	1.081083
C23	H41	1.094443
C23	H42	1.093121
C23	C26	1.513728
C25	H45	1.095085
C25	C27	1.521509
C25	H44	1.093042
C26	H47	1.092810
C26	H46	1.092411
C27	H50	1.091056
C27	H49	1.091464
C27	H48	1.088911
C28	H51	1.092217
C28	C29	1.522785
C28	H52	1.094809

Total SCF energy

	Value	Units
Total Energy	-1805.18600238	Eh
Nuclear Repulsion	3123.69281620	Eh
Electronic Energy	-4928.87881858	Eh
One Electron Energy	-8685.33055249	Eh
Two Electron Energy	3756.45173391	Eh
Potential Energy	-3604.20611192	Eh
Kinetic Energy	1799.02010955	Eh
Virial Ratio	2.00342736
Dispersion correction	-0.031450653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37415	14.35655	-1.01760
y	-2.82634	2.63626	-0.19008
z	30.29609	-29.61626	0.67983
μ [Debye]			3.14794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18600238	Eh
Final Single Point Energy	-1805.21745303
Nuclear Repulsion	3123.6928162	Eh
Dispersion correction	-0.031450653	Eh

Report data

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