flumiclorac-pentyl_CONF170_gas

Title:	flumiclorac-pentyl_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364165
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_CONF170_gas
Cl	3.958650	2.746987	2.217219
F	-0.962124	3.351387	1.408287
O	-1.524692	-1.080382	1.811983
O	-1.759367	2.306240	-1.228418
O	3.401280	0.086981	1.337082
O	2.728960	-2.900304	-0.453063
O	3.425241	-0.913812	-1.242938
N	-1.309606	0.782088	0.455136
C	-5.506108	-1.173811	-0.394842
C	-5.193190	-0.605099	-1.779325
C	-4.234247	-1.547021	0.369779
C	-4.371504	0.682409	-1.692531
C	-3.215522	-0.482396	0.191987
C	-3.281718	0.502642	-0.701894
C	-1.946751	-0.356079	0.954815
C	-2.066339	1.351512	-0.576759
C	-0.056517	1.250158	0.880194
C	1.050117	0.409443	0.856477
C	0.096543	2.546771	1.334737
C	2.294130	0.848488	1.282376
C	0.034808	-2.997523	-1.652127
C	1.332286	3.020675	1.727432
C	1.316188	-2.907167	-2.473700
C	2.423474	2.173838	1.705495
C	-1.216204	-2.615877	-2.438534
C	2.548861	-3.443739	-1.765731
C	-1.164347	-1.215419	-3.036067
C	3.277702	-1.287446	1.134759
C	3.155782	-1.647087	-0.338655
H	-6.067377	-0.432106	0.180613
H	-6.151775	-2.048470	-0.484863
H	-4.634731	-1.348145	-2.357517
H	-6.118140	-0.418096	-2.326660
H	-4.442891	-1.701181	1.430905
H	-3.828485	-2.498138	0.008599
H	-3.955552	0.954654	-2.665105
H	-5.001426	1.526290	-1.393150
H	0.905131	-0.600089	0.500790
H	0.106238	-2.346722	-0.775648
H	-0.083115	-4.011744	-1.258491
H	1.495731	-1.879877	-2.793202
H	1.203257	-3.495229	-3.390983
H	1.436401	4.041036	2.068814
H	-1.386818	-3.346533	-3.234785
H	-2.078841	-2.692863	-1.770602
H	2.456448	-4.516836	-1.597124
H	3.443142	-3.269355	-2.368104
H	-2.140625	-0.909995	-3.414473
H	-0.850111	-0.476778	-2.297124
H	-0.464130	-1.148681	-3.868513
H	2.448232	-1.720570	1.705599
H	4.196836	-1.736338	1.519513

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	1.716720
F2	C19	1.331763
O3	C15	1.198952
O4	C16	1.195992
O5	C20	1.344867
O5	C28	1.394724
O6	C29	1.328841
O6	C26	1.432080
O7	C29	1.195001
N8	C15	1.396802
N8	C16	1.400606
N8	C17	1.403565
C9	C11	1.530216
C9	H31	1.090879
C9	C10	1.529099
C9	H30	1.093754
C10	H32	1.094669
C10	C12	1.529829
C10	H33	1.090907
C11	C13	1.484196
C11	H35	1.095316
C11	H34	1.092376
C12	C14	1.483682
C12	H36	1.092261
C12	H37	1.094790
C13	C14	1.331805
C13	C15	1.485814
C14	C16	1.487745
C17	C19	1.382477
C17	C18	1.389965
C18	C20	1.386261
C18	H38	1.080134
C19	C22	1.380527
C20	C24	1.397252
C21	C23	1.524822
C21	H39	1.094011
C21	H40	1.094303
C21	C25	1.526146
C22	C24	1.381414
C22	H43	1.080980
C23	H41	1.090707
C23	H42	1.095435
C23	C26	1.519412
C25	H45	1.093710
C25	H44	1.094067
C25	C27	1.523489
C26	H46	1.090186
C26	H47	1.092246
C27	H50	1.089828
C27	H48	1.090685
C27	H49	1.091041
C28	C29	1.521563
C28	H51	1.096118
C28	H52	1.092862

Total SCF energy

	Value	Units
Total Energy	-1805.18313753	Eh
Nuclear Repulsion	3126.69109953	Eh
Electronic Energy	-4931.87423707	Eh
One Electron Energy	-8691.06283955	Eh
Two Electron Energy	3759.18860248	Eh
Potential Energy	-3604.19596160	Eh
Kinetic Energy	1799.01282406	Eh
Virial Ratio	2.00342983
Dispersion correction	-0.032476244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.90906	30.44212	-1.46694
y	-39.14398	37.19800	-1.94598
z	-31.52424	30.98486	-0.53937
μ [Debye]			6.34416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18313753	Eh
Final Single Point Energy	-1805.21561378
Nuclear Repulsion	3126.69109953	Eh
Dispersion correction	-0.032476244	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License