flumiclorac-pentyl_CONF434_gas

Title:	flumiclorac-pentyl_CONF434_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364088
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_CONF434_gas
Cl	3.975050	-1.076658	2.287966
F	-0.833282	-2.506545	1.963792
O	-2.648747	-0.087634	3.033720
O	-1.445940	0.001592	-1.359177
O	2.937193	1.358759	1.212833
O	2.477429	1.280058	-1.390315
O	1.601884	3.344846	-1.423488
N	-1.670266	-0.092174	0.940398
C	-6.227150	0.906422	0.405611
C	-5.974818	0.195584	-0.924395
C	-5.335620	0.358287	1.521736
C	-4.536714	0.388603	-1.411329
C	-3.952317	0.186299	1.011921
C	-3.600217	0.212034	-0.273018
C	-2.734823	-0.017823	1.842348
C	-2.126639	0.032909	-0.372439
C	-0.331230	-0.315574	1.296034
C	0.614303	0.684242	1.113551
C	0.067246	-1.538093	1.800954
C	1.954094	0.461122	1.395116
C	1.931532	-0.805332	-4.450438
C	1.387317	-1.774870	2.126795
C	2.444191	-0.406765	-3.071185
C	2.324925	-0.781174	1.916348
C	2.360382	-2.203266	-4.887181
C	1.987563	0.987790	-2.706479
C	3.862133	-2.356782	-5.087763
C	2.630750	2.568839	0.581691
C	2.168110	2.446610	-0.864671
H	-6.035386	1.976586	0.285542
H	-7.275959	0.810059	0.689801
H	-6.172655	-0.873541	-0.805237
H	-6.672089	0.556467	-1.681795
H	-5.339286	1.019553	2.391081
H	-5.710392	-0.604964	1.882776
H	-4.295126	-0.312187	-2.213640
H	-4.402062	1.386979	-1.839976
H	0.264265	1.634745	0.734303
H	2.271832	-0.078138	-5.195973
H	0.838912	-0.751659	-4.451130
H	3.535742	-0.448922	-3.039836
H	2.076141	-1.115599	-2.324251
H	1.685137	-2.734344	2.525877
H	2.010249	-2.935947	-4.154180
H	1.849979	-2.447189	-5.822169
H	2.370627	1.726402	-3.415342
H	0.897033	1.054607	-2.707436
H	4.107928	-3.344670	-5.477836
H	4.241984	-1.620243	-5.798359
H	4.416825	-2.232243	-4.157450
H	3.551836	3.155038	0.595432
H	1.879931	3.149084	1.129490

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	1.717068
F2	C19	1.332429
O3	C15	1.196516
O4	C16	1.199160
O5	C28	1.398764
O5	C20	1.343675
O6	C29	1.316368
O6	C26	1.434461
O7	C29	1.199882
N8	C16	1.395515
N8	C15	1.397256
N8	C17	1.403354
C9	C10	1.529012
C9	C11	1.530037
C9	H31	1.090894
C9	H30	1.093819
C10	H33	1.090907
C10	C12	1.530524
C10	H32	1.093785
C11	H34	1.092267
C11	C13	1.484257
C11	H35	1.094832
C12	H37	1.094817
C12	C14	1.484572
C12	H36	1.092325
C13	C15	1.487806
C13	C14	1.332556
C14	C16	1.487751
C17	C19	1.381405
C17	C18	1.388152
C18	H38	1.081578
C18	C20	1.387120
C19	C22	1.380153
C20	C24	1.397318
C21	C25	1.526066
C21	H39	1.095645
C21	C23	1.524472
C21	H40	1.093938
C22	H43	1.080997
C22	C24	1.382327
C23	H41	1.092815
C23	C26	1.512053
C23	H42	1.093534
C25	C27	1.522845
C25	H45	1.092800
C25	H44	1.093940
C26	H46	1.093056
C26	H47	1.092575
C27	H50	1.090264
C27	H49	1.091661
C27	H48	1.090181
C28	C29	1.523463
C28	H51	1.091887
C28	H52	1.095672

Total SCF energy

	Value	Units
Total Energy	-1805.18635944	Eh
Nuclear Repulsion	3022.22102644	Eh
Electronic Energy	-4827.40738588	Eh
One Electron Energy	-8482.38960960	Eh
Two Electron Energy	3654.98222372	Eh
Potential Energy	-3604.20697633	Eh
Kinetic Energy	1799.02061689	Eh
Virial Ratio	2.00342728
Dispersion correction	-0.026628734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.06381	12.86997	-1.19384
y	1.24192	-1.21956	0.02237
z	-44.21799	43.40747	-0.81051
μ [Debye]			3.66820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18635944	Eh
Final Single Point Energy	-1805.21298818
Nuclear Repulsion	3022.22102644	Eh
Dispersion correction	-0.026628734	Eh

Report data

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