flumiclorac-pentyl_CONF603_gas

Title:	flumiclorac-pentyl_CONF603_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364071
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_CONF603_gas
Cl	3.550907	1.470651	-1.658246
F	-0.809549	2.851716	0.423354
O	-3.000958	-0.016823	-2.100660
O	-1.758498	0.599563	2.238100
O	2.099656	-0.945015	-2.192123
O	2.445431	-2.002950	0.154516
O	1.392816	-3.916635	-0.354179
N	-2.019222	0.422180	-0.053285
C	-6.607814	-0.333387	0.662760
C	-6.049119	-0.850442	1.988723
C	-5.614015	-0.511806	-0.487321
C	-4.786702	-0.095381	2.408501
C	-4.253192	-0.131257	-0.033747
C	-3.891727	0.058019	1.234536
C	-3.070624	0.084483	-0.909102
C	-2.446143	0.404027	1.278103
C	-0.703061	0.681189	-0.463837
C	0.026495	-0.288251	-1.139745
C	-0.112136	1.903800	-0.200313
C	1.334306	-0.053587	-1.535129
C	4.647647	-0.903708	1.699257
C	1.192858	2.158182	-0.570381
C	3.235021	-1.147398	2.217492
C	1.912420	1.179453	-1.230493
C	5.364245	0.223490	2.430741
C	2.536683	-2.310992	1.548803
C	6.773566	0.452049	1.903964
C	1.783508	-2.304044	-2.078537
C	1.838891	-2.845037	-0.654989
H	-7.541941	-0.844133	0.424699
H	-6.852473	0.727796	0.764616
H	-6.805425	-0.769561	2.770722
H	-5.814385	-1.914514	1.892550
H	-5.600046	-1.550694	-0.832710
H	-5.906279	0.082781	-1.355729
H	-5.038920	0.894355	2.803055
H	-4.266115	-0.611753	3.217866
H	-0.455575	-1.234390	-1.344270
H	4.612935	-0.669149	0.632289
H	5.233189	-1.825337	1.793137
H	2.628246	-0.244796	2.099101
H	3.263480	-1.357583	3.290995
H	1.644623	3.113440	-0.342281
H	4.782704	1.144918	2.332789
H	5.402548	0.002385	3.501795
H	3.095091	-3.241257	1.683747
H	1.533867	-2.460426	1.955846
H	7.274447	1.262552	2.433650
H	7.387740	-0.443023	2.015418
H	6.759662	0.709605	0.843814
H	2.528501	-2.836786	-2.673109
H	0.807806	-2.555293	-2.507785

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	1.718257
F2	C19	1.331875
O3	C15	1.197884
O4	C16	1.196948
O5	C20	1.346122
O5	C28	1.399933
O6	C26	1.430823
O6	C29	1.316169
O7	C29	1.199080
N8	C17	1.402825
N8	C15	1.397107
N8	C16	1.398279
C9	H30	1.090930
C9	C10	1.528942
C9	C11	1.530410
C9	H31	1.093774
C10	H33	1.093891
C10	H32	1.090900
C10	C12	1.529715
C11	C13	1.484044
C11	H34	1.094887
C11	H35	1.092284
C12	H37	1.092118
C12	C14	1.484151
C12	H36	1.094927
C13	C15	1.487030
C13	C14	1.332300
C14	C16	1.487055
C17	C19	1.383262
C17	C18	1.388855
C18	C20	1.386278
C18	H38	1.081388
C19	C22	1.380098
C20	C24	1.395495
C21	H39	1.092998
C21	C25	1.522878
C21	C23	1.524291
C21	H40	1.095935
C22	H43	1.081036
C22	C24	1.382544
C23	C26	1.512869
C23	H42	1.094256
C23	H41	1.094021
C25	H45	1.094309
C25	H44	1.093990
C25	C27	1.521814
C26	H47	1.092545
C26	H46	1.093354
C27	H49	1.091231
C27	H50	1.091076
C27	H48	1.090121
C28	C29	1.523886
C28	H51	1.091945
C28	H52	1.095159

Total SCF energy

	Value	Units
Total Energy	-1805.18553276	Eh
Nuclear Repulsion	3042.57548329	Eh
Electronic Energy	-4847.76101605	Eh
One Electron Energy	-8522.99841509	Eh
Two Electron Energy	3675.23739904	Eh
Potential Energy	-3604.21297551	Eh
Kinetic Energy	1799.02744275	Eh
Virial Ratio	2.00342301
Dispersion correction	-0.027685918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88898	-3.92608	-1.03710
y	-15.74177	15.46484	-0.27693
z	24.03041	-23.37332	0.65709
μ [Debye]			3.19906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18553276	Eh
Final Single Point Energy	-1805.21321868
Nuclear Repulsion	3042.57548329	Eh
Dispersion correction	-0.027685918	Eh

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