flumiclorac-pentyl_CONF56_gas

Title:	flumiclorac-pentyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364078
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_CONF56_gas
Cl	4.223876	2.895995	0.648106
F	-0.770258	3.412644	0.851958
O	-1.277312	0.827704	-2.701227
O	-1.925100	0.795872	1.806906
O	3.547485	0.517752	-0.784042
O	2.920643	-1.707381	0.494908
O	2.735876	-2.907719	-1.398962
N	-1.253069	1.002411	-0.395682
C	-5.529057	-0.460191	-1.688238
C	-5.419811	-1.161701	-0.334123
C	-4.162954	-0.292482	-2.357143
C	-4.572914	-0.358173	0.654862
C	-3.172175	0.162952	-1.350006
C	-3.358201	0.147078	-0.030720
C	-1.813239	0.695091	-1.638152
C	-2.140808	0.680934	0.634718
C	0.050761	1.477252	-0.190089
C	1.142675	0.737353	-0.626294
C	0.267987	2.670727	0.471467
C	2.439102	1.166475	-0.389497
C	0.042853	-2.812730	0.767367
C	1.548637	3.109918	0.740605
C	1.115003	-2.661708	1.840935
C	2.627220	2.359303	0.313818
C	-1.378567	-2.826185	1.327351
C	2.543002	-2.796708	1.348181
C	-1.721270	-4.076232	2.126771
C	3.421373	-0.639784	-1.556139
C	2.974717	-1.890027	-0.810773
H	-6.196184	-1.017481	-2.347237
H	-5.983277	0.524942	-1.548233
H	-6.413321	-1.332362	0.082841
H	-4.968237	-2.148639	-0.473684
H	-3.825221	-1.237092	-2.795813
H	-4.214660	0.415882	-3.187031
H	-5.141074	0.486471	1.057623
H	-4.292238	-0.965201	1.518781
H	0.943770	-0.183987	-1.154665
H	0.219212	-3.725514	0.190172
H	0.124735	-1.986267	0.056932
H	0.988509	-3.434491	2.605240
H	0.991673	-1.703667	2.354324
H	1.702014	4.038957	1.271562
H	-1.531806	-1.940599	1.949815
H	-2.081350	-2.735600	0.493458
H	3.234708	-2.748525	2.189567
H	2.691923	-3.748141	0.835379
H	-2.756486	-4.053064	2.467816
H	-1.593417	-4.978220	1.525934
H	-1.096505	-4.181001	3.014390
H	4.415871	-0.842522	-1.958783
H	2.758817	-0.499507	-2.417793

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	1.717294
F2	C19	1.331603
O3	C15	1.197887
O4	C16	1.197399
O5	C28	1.397114
O5	C20	1.343510
O6	C29	1.319502
O6	C26	1.434336
O7	C29	1.199462
N8	C16	1.397552
N8	C15	1.397128
N8	C17	1.402753
C9	C11	1.530293
C9	H31	1.093803
C9	C10	1.528947
C9	H30	1.090830
C10	H33	1.094277
C10	H32	1.090892
C10	C12	1.530027
C11	C13	1.484381
C11	H35	1.092322
C11	H34	1.094889
C12	C14	1.483519
C12	H36	1.094735
C12	H37	1.092528
C13	C15	1.487584
C13	C14	1.332431
C14	C16	1.486558
C17	C19	1.381747
C17	C18	1.389245
C18	C20	1.385980
C18	H38	1.080558
C19	C22	1.380358
C20	C24	1.397454
C21	H40	1.092915
C21	H39	1.094272
C21	C23	1.524750
C21	C25	1.527808
C22	H43	1.080996
C22	C24	1.381634
C23	C26	1.516645
C23	H42	1.093902
C23	H41	1.094238
C25	H44	1.093255
C25	C27	1.522871
C25	H45	1.094298
C26	H47	1.091040
C26	H46	1.090279
C27	H49	1.091299
C27	H48	1.090193
C27	H50	1.090493
C28	H51	1.091903
C28	H52	1.095950
C28	C29	1.522557

Total SCF energy

	Value	Units
Total Energy	-1805.18434140	Eh
Nuclear Repulsion	3124.51278248	Eh
Electronic Energy	-4929.69712388	Eh
One Electron Energy	-8686.64354197	Eh
Two Electron Energy	3756.94641809	Eh
Potential Energy	-3604.20208226	Eh
Kinetic Energy	1799.01774086	Eh
Virial Ratio	2.00342776
Dispersion correction	-0.031241616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.91616	33.61765	-1.29851
y	-43.74979	42.86244	-0.88735
z	4.17383	-4.00205	0.17179
μ [Debye]			4.02136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1843414	Eh
Final Single Point Energy	-1805.21558302
Nuclear Repulsion	3124.51278248	Eh
Dispersion correction	-0.031241616	Eh

Report data

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