flumiclorac-pentyl_CONF385_gas

Title:	flumiclorac-pentyl_CONF385_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364097
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_CONF385_gas
Cl	3.801658	2.884458	2.590322
F	-1.217393	2.663203	2.380194
O	-2.161882	2.741805	-0.534588
O	-0.953039	-1.425753	0.856846
O	3.601606	0.933125	0.505986
O	2.602654	-2.119969	-0.898542
O	3.208821	-1.740666	1.228267
N	-1.229338	0.812436	0.335672
C	-5.173667	-0.370174	-1.920957
C	-5.154394	-1.476587	-0.865838
C	-4.542281	0.922957	-1.401079
C	-3.727932	-1.850215	-0.459269
C	-3.285444	0.602638	-0.679993
C	-2.925818	-0.615110	-0.277192
C	-2.213358	1.567628	-0.312121
C	-1.597521	-0.531904	0.382729
C	-0.033344	1.326761	0.859904
C	1.187301	0.884930	0.367377
C	-0.050813	2.252856	1.884640
C	2.382802	1.333918	0.907641
C	0.198444	-3.033227	-2.336257
C	1.124954	2.750519	2.410424
C	1.304465	-3.920619	-1.778373
C	2.334536	2.288199	1.927264
C	-0.519904	-3.656725	-3.526101
C	1.980655	-3.364686	-0.544251
C	-1.579779	-2.738249	-4.117891
C	3.676320	-0.081746	-0.451701
C	3.139374	-1.406057	0.083927
H	-4.625454	-0.705717	-2.806573
H	-6.197399	-0.177373	-2.244557
H	-5.702135	-1.140785	0.019239
H	-5.676358	-2.359712	-1.236925
H	-4.346480	1.623117	-2.216070
H	-5.225343	1.443673	-0.722131
H	-3.720049	-2.447429	0.455164
H	-3.256513	-2.476587	-1.224499
H	1.166160	0.171427	-0.444112
H	0.615503	-2.067865	-2.636888
H	-0.525808	-2.821116	-1.543237
H	2.051846	-4.122247	-2.551929
H	0.886570	-4.893301	-1.500749
H	1.096895	3.480268	3.207423
H	0.210379	-3.912626	-4.299744
H	-0.979300	-4.602219	-3.221971
H	1.256346	-3.190191	0.254505
H	2.737388	-4.056413	-0.166431
H	-2.339509	-2.477516	-3.377557
H	-1.139841	-1.804938	-4.473136
H	-2.090535	-3.204269	-4.960535
H	4.738197	-0.203881	-0.675643
H	3.177621	0.193242	-1.387412

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	1.716863
F2	C19	1.332241
O3	C15	1.196174
O4	C16	1.199629
O5	C20	1.344412
O5	C28	1.397394
O6	C26	1.435871
O6	C29	1.327774
O7	C29	1.194278
N8	C16	1.394641
N8	C15	1.399373
N8	C17	1.403478
C9	H30	1.094277
C9	C11	1.530068
C9	H31	1.090833
C9	C10	1.528986
C10	H33	1.090900
C10	H32	1.093684
C10	C12	1.529605
C11	H34	1.092141
C11	C13	1.483984
C11	H35	1.094847
C12	H36	1.092206
C12	H37	1.095516
C12	C14	1.483922
C13	C15	1.488591
C13	C14	1.332100
C14	C16	1.485527
C17	C18	1.388442
C17	C19	1.381319
C18	C20	1.386614
C18	H38	1.080763
C19	C22	1.380777
C20	C24	1.397359
C21	C25	1.523320
C21	H39	1.093728
C21	C23	1.523805
C21	H40	1.094720
C22	C24	1.382126
C22	H43	1.080985
C23	H42	1.094450
C23	H41	1.094359
C23	C26	1.513060
C25	H44	1.094222
C25	H45	1.094303
C25	C27	1.522218
C26	H47	1.092648
C26	H46	1.092283
C27	H49	1.091244
C27	H48	1.092367
C27	H50	1.089998
C28	H51	1.092085
C28	H52	1.095388
C28	C29	1.526109

Total SCF energy

	Value	Units
Total Energy	-1805.18543305	Eh
Nuclear Repulsion	3078.90667186	Eh
Electronic Energy	-4884.09210492	Eh
One Electron Energy	-8595.57623614	Eh
Two Electron Energy	3711.48413122	Eh
Potential Energy	-3604.20067275	Eh
Kinetic Energy	1799.01523969	Eh
Virial Ratio	2.00342976
Dispersion correction	-0.029339660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.29135	28.96828	-1.32307
y	-43.14584	41.83066	-1.31518
z	-41.26358	39.49978	-1.76380
μ [Debye]			6.52564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18543305	Eh
Final Single Point Energy	-1805.21477271
Nuclear Repulsion	3078.90667186	Eh
Dispersion correction	-0.029339660	Eh

Report data

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