flumiclorac-pentyl_CONF573_gas

Title:	flumiclorac-pentyl_CONF573_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364075
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_CONF573_gas
Cl	3.911256	3.036460	1.123115
F	-0.934228	3.426727	-0.146835
O	-1.252156	0.155296	-1.983743
O	-2.409137	1.226317	2.287322
O	3.221186	0.298316	1.474614
O	3.110340	-1.260080	-0.636170
O	2.979594	-3.150755	0.578267
N	-1.448100	0.765762	0.236252
C	-5.696769	-0.515361	-1.312350
C	-5.848691	-0.875395	0.165863
C	-4.249268	-0.657006	-1.788651
C	-5.023299	0.046416	1.066245
C	-3.334924	-0.075344	-0.774231
C	-3.676123	0.241101	0.474224
C	-1.903401	0.269010	-0.983831
C	-2.489941	0.813098	1.167030
C	-0.164438	1.297371	0.451237
C	0.881217	0.480437	0.858858
C	0.067194	2.644160	0.252137
C	2.150837	1.000028	1.068355
C	0.616170	-2.769078	-1.829468
C	1.317014	3.190716	0.456920
C	1.662840	-1.884189	-2.499515
C	2.350291	2.368535	0.863799
C	0.886029	-4.264254	-1.941686
C	3.058591	-1.928174	-1.906406
C	-0.209639	-5.103328	-1.300171
C	3.107139	-1.072242	1.716234
C	3.051004	-1.956661	0.478738
H	-6.349261	-1.143112	-1.920871
H	-6.025496	0.516211	-1.467937
H	-6.899186	-0.830785	0.456790
H	-5.528209	-1.909856	0.319887
H	-3.992976	-1.709888	-1.946414
H	-4.102102	-0.169264	-2.754769
H	-5.512146	1.019668	1.177864
H	-4.940306	-0.358846	2.077173
H	0.665420	-0.569406	1.002664
H	-0.349202	-2.542430	-2.289790
H	0.503176	-2.494971	-0.775514
H	1.313040	-0.849649	-2.510422
H	1.758763	-2.182104	-3.548866
H	1.484206	4.247083	0.300683
H	0.980661	-4.533016	-2.998854
H	1.839828	-4.512332	-1.472349
H	3.436791	-2.946978	-1.813248
H	3.747418	-1.368383	-2.538828
H	-0.007393	-6.169609	-1.402245
H	-0.294139	-4.887589	-0.233995
H	-1.181920	-4.907312	-1.756086
H	2.251195	-1.319087	2.355499
H	3.999770	-1.354742	2.276912

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	1.717551
F2	C19	1.332079
O3	C15	1.198697
O4	C16	1.196801
O5	C28	1.396358
O5	C20	1.342793
O6	C29	1.315966
O6	C26	1.436150
O7	C29	1.200361
N8	C17	1.405921
N8	C15	1.393795
N8	C16	1.397863
C9	C10	1.528993
C9	H30	1.090924
C9	C11	1.530420
C9	H31	1.093805
C10	H32	1.090948
C10	H33	1.093865
C10	C12	1.530260
C11	H35	1.092215
C11	H34	1.095050
C11	C13	1.484387
C12	C14	1.484343
C12	H36	1.094829
C12	H37	1.092291
C13	C15	1.487202
C13	C14	1.332364
C14	C16	1.488015
C17	C19	1.380991
C17	C18	1.388139
C18	H38	1.081397
C18	C20	1.387732
C19	C22	1.379387
C20	C24	1.398012
C21	H40	1.094861
C21	C25	1.523472
C21	C23	1.525618
C21	H39	1.093256
C22	H43	1.080867
C22	C24	1.381736
C23	H42	1.095031
C23	C26	1.517180
C23	H41	1.092132
C25	H44	1.094894
C25	H45	1.091583
C25	C27	1.521866
C26	H47	1.089865
C26	H46	1.090722
C27	H49	1.091061
C27	H50	1.091609
C27	H48	1.090082
C28	H52	1.091309
C28	H51	1.096464
C28	C29	1.522086

Total SCF energy

	Value	Units
Total Energy	-1805.18480122	Eh
Nuclear Repulsion	3081.95331864	Eh
Electronic Energy	-4887.13811986	Eh
One Electron Energy	-8601.77142485	Eh
Two Electron Energy	3714.63330499	Eh
Potential Energy	-3604.20700909	Eh
Kinetic Energy	1799.02220787	Eh
Virial Ratio	2.00342552
Dispersion correction	-0.029399532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.35574	25.14502	-1.21072
y	-45.42719	44.83564	-0.59155
z	-18.88978	18.25833	-0.63145
μ [Debye]			3.78250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18480122	Eh
Final Single Point Energy	-1805.21420075
Nuclear Repulsion	3081.95331864	Eh
Dispersion correction	-0.029399532	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License