flumiclorac-pentyl_CONF37_gas

Title:	flumiclorac-pentyl_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364102
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_CONF37_gas
Cl	4.093740	2.828088	1.089386
F	-0.665489	3.229295	-0.479269
O	-1.308974	0.595737	-1.972000
O	-2.125617	0.592347	2.508018
O	3.207442	0.254593	1.937698
O	3.102837	-1.548782	0.009751
O	2.309479	-3.147073	1.374179
N	-1.347585	0.712783	0.334235
C	-5.692858	-0.290952	-1.137125
C	-5.717537	-1.011386	0.211821
C	-4.290392	-0.278453	-1.748234
C	-4.823574	-0.321425	1.244724
C	-3.297893	0.063034	-0.698795
C	-3.534023	0.054003	0.612999
C	-1.890769	0.481430	-0.930520
C	-2.299736	0.477011	1.328981
C	-0.055029	1.215675	0.549013
C	0.913484	0.447374	1.180783
C	0.269316	2.484679	0.109612
C	2.202674	0.930394	1.354901
C	1.039079	-2.846591	-2.885043
C	1.542757	2.990574	0.269631
C	1.338080	-2.106594	-1.585419
C	2.502687	2.214058	0.890669
C	-0.380031	-2.629260	-3.404443
C	2.785224	-2.298380	-1.169954
C	-1.465215	-3.159489	-2.477313
C	2.997634	-1.072721	2.322016
C	2.754481	-2.049789	1.179256
H	-6.393018	-0.762782	-1.828193
H	-6.035528	0.739586	-1.003737
H	-6.739694	-1.068931	0.588988
H	-5.378567	-2.042730	0.075371
H	-4.043070	-1.256248	-2.175324
H	-4.225022	0.431547	-2.576030
H	-5.307029	0.578068	1.639222
H	-4.649765	-0.965398	2.109562
H	0.625236	-0.537811	1.520655
H	1.213028	-3.918919	-2.743923
H	1.746803	-2.523005	-3.654765
H	0.681978	-2.472996	-0.792321
H	1.128899	-1.040449	-1.709539
H	1.783308	3.983060	-0.084557
H	-0.542718	-1.563660	-3.582603
H	-0.471516	-3.120336	-4.376721
H	3.014346	-3.355515	-1.020243
H	3.459067	-1.908569	-1.932873
H	-1.492886	-2.622126	-1.528193
H	-2.450999	-3.060593	-2.933595
H	-1.314927	-4.216776	-2.250953
H	2.174207	-1.177096	3.037180
H	3.906592	-1.380761	2.842638

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	1.716966
F2	C19	1.332327
O3	C15	1.198429
O4	C16	1.197392
O5	C20	1.343845
O5	C28	1.397670
O6	C29	1.319129
O6	C26	1.433345
O7	C29	1.200022
N8	C16	1.397032
N8	C15	1.395772
N8	C17	1.403471
C9	C11	1.529876
C9	H31	1.094177
C9	H30	1.091065
C9	C10	1.529474
C10	C12	1.530394
C10	H32	1.091041
C10	H33	1.094162
C11	C13	1.484247
C11	H35	1.092529
C11	H34	1.095289
C12	H37	1.092179
C12	H36	1.094735
C12	C14	1.484239
C13	C15	1.486186
C13	C14	1.332908
C14	C16	1.488298
C17	C19	1.381537
C17	C18	1.388322
C18	C20	1.387673
C18	H38	1.081291
C19	C22	1.379561
C20	C24	1.397610
C21	C25	1.526723
C21	H40	1.094556
C21	C23	1.525129
C21	H39	1.095473
C22	H43	1.080899
C22	C24	1.382075
C23	C26	1.517768
C23	H41	1.092577
C23	H42	1.093539
C25	H44	1.092571
C25	H45	1.093092
C25	C27	1.522609
C26	H46	1.091991
C26	H47	1.089983
C27	H50	1.091641
C27	H49	1.090754
C27	H48	1.091033
C28	H51	1.095621
C28	C29	1.523051
C28	H52	1.091852

Total SCF energy

	Value	Units
Total Energy	-1805.18539841	Eh
Nuclear Repulsion	3114.67653077	Eh
Electronic Energy	-4919.86192918	Eh
One Electron Energy	-8667.07482734	Eh
Two Electron Energy	3747.21289816	Eh
Potential Energy	-3604.20201653	Eh
Kinetic Energy	1799.01661813	Eh
Virial Ratio	2.00342897
Dispersion correction	-0.030602699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65119	30.44062	-1.21057
y	-38.28821	37.69462	-0.59360
z	-22.68361	22.04320	-0.64041
μ [Debye]			3.79398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18539841	Eh
Final Single Point Energy	-1805.2160011
Nuclear Repulsion	3114.67653077	Eh
Dispersion correction	-0.030602699	Eh

Report data

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