flumiclorac-pentyl_CONF32_gas

Title:	flumiclorac-pentyl_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364119
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_CONF32_gas
Cl	4.146835	2.768806	1.164949
F	-0.633358	3.365363	-0.273467
O	-1.307088	0.759314	-1.874367
O	-2.128804	0.600783	2.600615
O	3.204597	0.189148	1.935699
O	2.965932	-1.616448	0.019320
O	2.148678	-3.175012	1.415032
N	-1.359239	0.824802	0.432423
C	-5.413143	-1.022199	-1.059865
C	-5.897498	-0.372940	0.237050
C	-4.245671	-0.254279	-1.683552
C	-4.802269	-0.341894	1.305340
C	-3.280786	0.127394	-0.622505
C	-3.520075	0.079681	0.687697
C	-1.890368	0.604609	-0.839039
C	-2.299614	0.520148	1.418193
C	-0.056719	1.295805	0.657630
C	0.902638	0.476695	1.237361
C	0.292372	2.572796	0.264125
C	2.207986	0.916280	1.403047
C	0.802172	-2.852588	-2.831822
C	1.583161	3.036248	0.415926
C	1.151826	-2.134263	-1.533910
C	2.534125	2.208525	0.981757
C	-0.653176	-2.656420	-3.240382
C	2.600169	-2.368124	-1.145166
C	-0.992686	-3.356385	-4.548094
C	2.944916	-1.125953	2.331376
C	2.630535	-2.096937	1.201144
H	-5.097961	-2.049181	-0.853302
H	-6.234372	-1.088840	-1.774802
H	-6.223811	0.650123	0.028345
H	-6.770431	-0.904225	0.618881
H	-3.747111	-0.849742	-2.452351
H	-4.600056	0.648542	-2.191705
H	-5.068340	0.331217	2.123409
H	-4.676582	-1.328420	1.763285
H	0.592781	-0.513686	1.541449
H	1.007900	-3.923779	-2.729286
H	1.452867	-2.494292	-3.637041
H	0.493364	-2.491294	-0.736952
H	0.970549	-1.061877	-1.645278
H	1.844863	4.035252	0.096474
H	-1.303644	-3.031500	-2.443426
H	-0.864070	-1.587149	-3.325579
H	2.798745	-3.430337	-0.987926
H	3.269905	-2.008293	-1.926133
H	-0.382050	-2.977174	-5.369159
H	-0.819584	-4.431855	-4.480795
H	-2.037302	-3.208198	-4.822974
H	2.134320	-1.189456	3.065884
H	3.851166	-1.473282	2.831723

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	1.717064
F2	C19	1.331970
O3	C15	1.198354
O4	C16	1.197414
O5	C20	1.343753
O5	C28	1.397671
O6	C29	1.319117
O6	C26	1.433467
O7	C29	1.200075
N8	C16	1.396016
N8	C15	1.395421
N8	C17	1.403253
C9	H30	1.093938
C9	H31	1.090868
C9	C10	1.529093
C9	C11	1.530254
C10	C12	1.530273
C10	H33	1.090904
C10	H32	1.093936
C11	C13	1.484082
C11	H35	1.094940
C11	H34	1.092790
C12	H36	1.092295
C12	C14	1.484328
C12	H37	1.094872
C13	C15	1.485895
C13	C14	1.332728
C14	C16	1.489013
C17	C19	1.381093
C17	C18	1.388307
C18	C20	1.387307
C18	H38	1.081358
C19	C22	1.379843
C20	C24	1.397766
C21	H40	1.095517
C21	C23	1.524081
C21	H39	1.095576
C21	C25	1.524284
C22	H43	1.080993
C22	C24	1.381891
C23	C26	1.517732
C23	H41	1.093703
C23	H42	1.093287
C25	H44	1.094958
C25	H45	1.093195
C25	C27	1.521620
C26	H46	1.091995
C26	H47	1.089924
C27	H48	1.091249
C27	H50	1.090294
C27	H49	1.091389
C28	H51	1.095719
C28	C29	1.522849
C28	H52	1.091913

Total SCF energy

	Value	Units
Total Energy	-1805.18658488	Eh
Nuclear Repulsion	3084.87477954	Eh
Electronic Energy	-4890.06136443	Eh
One Electron Energy	-8607.42862165	Eh
Two Electron Energy	3717.36725722	Eh
Potential Energy	-3604.20704445	Eh
Kinetic Energy	1799.02045957	Eh
Virial Ratio	2.00342749
Dispersion correction	-0.029063044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.56438	30.34598	-1.21841
y	-39.41018	38.76660	-0.64358
z	-27.58674	26.95667	-0.63007
μ [Debye]			3.85121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18658488	Eh
Final Single Point Energy	-1805.21564793
Nuclear Repulsion	3084.87477954	Eh
Dispersion correction	-0.029063044	Eh

Report data

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