flumiclorac-pentyl_CONF72_gas

Title:	flumiclorac-pentyl_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364062
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_CONF72_gas
Cl	4.227290	2.881402	-0.410009
F	-0.732844	3.520293	0.078764
O	-1.509708	0.290105	-2.796689
O	-1.854255	1.204708	1.651324
O	3.438861	0.252917	-1.187251
O	3.009155	-1.742075	0.500965
O	2.646886	-3.230420	-1.139978
N	-1.320664	0.913882	-0.577902
C	-5.446286	-1.258519	-1.133735
C	-5.821287	-0.319886	0.013186
C	-4.385889	-0.643947	-2.050488
C	-4.622867	-0.012078	0.913463
C	-3.325862	-0.012200	-1.225190
C	-3.427897	0.257909	0.075679
C	-1.974490	0.393394	-1.697463
C	-2.150248	0.855543	0.544879
C	0.000419	1.384977	-0.557905
C	1.053732	0.539098	-0.884971
C	0.271688	2.691944	-0.200395
C	2.364801	0.989382	-0.858105
C	0.583112	-1.782042	2.361317
C	1.569952	3.156198	-0.135019
C	1.336220	-2.990221	1.815234
C	2.609391	2.308873	-0.466869
C	-0.890665	-2.062428	2.643165
C	2.800725	-2.734391	1.516853
C	-1.131424	-3.135067	3.697496
C	3.252788	-1.014983	-1.742251
C	2.919239	-2.125652	-0.758282
H	-5.064427	-2.197389	-0.722155
H	-6.333241	-1.513666	-1.715279
H	-6.210493	0.615370	-0.399448
H	-6.626669	-0.755167	0.606538
H	-3.952563	-1.396399	-2.713053
H	-4.830962	0.109054	-2.708779
H	-4.828474	0.837802	1.567949
H	-4.410334	-0.854170	1.580711
H	0.812901	-0.477645	-1.162041
H	0.656423	-0.946535	1.660538
H	1.066098	-1.439949	3.283077
H	0.838898	-3.384658	0.925096
H	1.317479	-3.801973	2.548677
H	1.766105	4.178495	0.156512
H	-1.362832	-1.131936	2.962758
H	-1.388127	-2.349973	1.710360
H	3.305003	-2.331863	2.395641
H	3.300582	-3.661728	1.231085
H	-2.192608	-3.227127	3.930206
H	-0.788360	-4.118675	3.374836
H	-0.614067	-2.894737	4.628365
H	4.202222	-1.281054	-2.211897
H	2.499079	-1.019149	-2.537702

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	1.717155
F2	C19	1.331607
O3	C15	1.197910
O4	C16	1.197392
O5	C20	1.343251
O5	C28	1.396502
O6	C26	1.435327
O6	C29	1.319439
O7	C29	1.200158
N8	C15	1.397073
N8	C16	1.397229
N8	C17	1.402708
C9	C10	1.528753
C9	H30	1.093934
C9	H31	1.090863
C9	C11	1.530548
C10	H32	1.093824
C10	C12	1.530181
C10	H33	1.090952
C11	H34	1.092222
C11	H35	1.094736
C11	C13	1.484546
C12	C14	1.484159
C12	H36	1.092210
C12	H37	1.095221
C13	C14	1.332528
C13	C15	1.487869
C14	C16	1.486507
C17	C18	1.389947
C17	C19	1.381869
C18	C20	1.386499
C18	H38	1.080987
C19	C22	1.380324
C20	C24	1.397836
C21	H40	1.095420
C21	C23	1.524820
C21	H39	1.092949
C21	C25	1.526458
C22	C24	1.381491
C22	H43	1.080998
C23	C26	1.516329
C23	H42	1.094181
C23	H41	1.093277
C25	C27	1.523198
C25	H45	1.095571
C25	H44	1.091282
C26	H46	1.090226
C26	H47	1.091547
C27	H50	1.091757
C27	H49	1.090544
C27	H48	1.090294
C28	H52	1.095827
C28	H51	1.092147
C28	C29	1.520867

Total SCF energy

	Value	Units
Total Energy	-1805.18518646	Eh
Nuclear Repulsion	3094.64921284	Eh
Electronic Energy	-4899.83439930	Eh
One Electron Energy	-8627.01852654	Eh
Two Electron Energy	3727.18412724	Eh
Potential Energy	-3604.20186698	Eh
Kinetic Energy	1799.01668052	Eh
Virial Ratio	2.00342882
Dispersion correction	-0.029590823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29000	31.00910	-1.28090
y	-39.57645	38.82879	-0.74766
z	18.95086	-18.54989	0.40098
μ [Debye]			3.90518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18518646	Eh
Final Single Point Energy	-1805.21477728
Nuclear Repulsion	3094.64921284	Eh
Dispersion correction	-0.029590823	Eh

Report data

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