flumiclorac-pentyl_CONF321_gas

Title:	flumiclorac-pentyl_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364118
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_CONF321_gas
Cl	3.877867	-1.802109	-1.508153
F	-0.911801	-0.745918	-2.610922
O	-2.773077	-2.344854	-0.545372
O	-1.233464	1.739482	0.757187
O	2.946382	-1.462868	1.173868
O	2.778629	1.117184	1.471936
O	2.118142	1.000331	3.615266
N	-1.634661	-0.415393	0.021077
C	-6.121028	0.121443	1.294645
C	-5.779033	1.581152	0.993770
C	-5.328889	-0.841700	0.407799
C	-4.304240	1.889939	1.262009
C	-3.912599	-0.402790	0.343554
C	-3.461265	0.790794	0.727866
C	-2.765941	-1.222202	-0.132075
C	-1.986992	0.834310	0.531371
C	-0.330736	-0.788256	-0.339845
C	0.637283	-0.982493	0.635238
C	0.011409	-0.940929	-1.670263
C	1.945167	-1.292358	0.293130
C	3.527437	2.459490	-0.990746
C	1.297674	-1.278110	-2.038570
C	2.254163	2.724595	-0.193612
C	2.260207	-1.441062	-1.058814
C	3.352994	2.639236	-2.495645
C	2.395000	2.486429	1.294385
C	3.015950	4.061848	-2.921096
C	2.774920	-0.999192	2.484420
C	2.512443	0.498317	2.600502
H	-5.900531	-0.092822	2.344440
H	-7.190373	-0.048961	1.162366
H	-6.006229	1.795541	-0.054523
H	-6.408287	2.244759	1.588476
H	-5.391511	-1.866186	0.781403
H	-5.745072	-0.870664	-0.604506
H	-4.013886	2.843293	0.814775
H	-4.119050	1.998773	2.335698
H	0.336923	-0.869870	1.668295
H	3.870193	1.439767	-0.802335
H	4.325357	3.121751	-0.635528
H	1.434213	2.106528	-0.571564
H	1.933421	3.762308	-0.318096
H	1.552193	-1.392811	-3.082887
H	4.275176	2.326473	-2.991960
H	2.575835	1.954538	-2.849893
H	3.162187	3.128158	1.735877
H	1.452421	2.676971	1.809318
H	3.767073	4.768529	-2.562286
H	2.976654	4.150368	-4.006974
H	2.048485	4.388192	-2.537829
H	3.705495	-1.228603	3.006926
H	1.978231	-1.527829	3.019405

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	1.717290
F2	C19	1.332361
O3	C15	1.196333
O4	C16	1.199222
O5	C20	1.344323
O5	C28	1.400693
O6	C29	1.314349
O6	C26	1.433013
O7	C29	1.198848
N8	C15	1.397924
N8	C17	1.403393
N8	C16	1.395097
C9	H30	1.093891
C9	C10	1.529129
C9	H31	1.090887
C9	C11	1.530237
C10	C12	1.530463
C10	H33	1.090876
C10	H32	1.093846
C11	C13	1.484132
C11	H34	1.092279
C11	H35	1.094901
C12	H37	1.094965
C12	H36	1.092340
C12	C14	1.484599
C13	C15	1.487442
C13	C14	1.332682
C14	C16	1.487947
C17	C19	1.382167
C17	C18	1.387651
C18	H38	1.081715
C18	C20	1.386944
C19	C22	1.379789
C20	C24	1.396107
C21	H40	1.096105
C21	C23	1.525428
C21	C25	1.525602
C21	H39	1.092161
C22	H43	1.080988
C22	C24	1.383093
C23	C26	1.513504
C23	H42	1.093261
C23	H41	1.094154
C25	H45	1.094659
C25	H44	1.092963
C25	C27	1.522640
C26	H47	1.090833
C26	H46	1.093301
C27	H49	1.090189
C27	H50	1.090588
C27	H48	1.091938
C28	C29	1.524763
C28	H51	1.091610
C28	H52	1.095618

Total SCF energy

	Value	Units
Total Energy	-1805.18458267	Eh
Nuclear Repulsion	3104.28893719	Eh
Electronic Energy	-4909.47351986	Eh
One Electron Energy	-8646.50260109	Eh
Two Electron Energy	3737.02908123	Eh
Potential Energy	-3604.21011110	Eh
Kinetic Energy	1799.02552844	Eh
Virial Ratio	2.00342355
Dispersion correction	-0.030163671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97081	10.75887	-1.21194
y	32.52210	-31.90701	0.61509
z	3.26823	-3.05749	0.21075
μ [Debye]			3.49583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18458267	Eh
Final Single Point Energy	-1805.21474634
Nuclear Repulsion	3104.28893719	Eh
Dispersion correction	-0.030163671	Eh

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