flumiclorac-pentyl_CONF162_gas

Title:	flumiclorac-pentyl_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364168
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_CONF162_gas
Cl	4.026754	2.701224	1.114193
F	-0.745417	3.176131	-0.393231
O	-1.464623	0.520672	-1.843681
O	-2.216168	0.616921	2.647769
O	3.096787	0.157458	2.019361
O	3.081787	-1.511172	-0.037489
O	2.019096	-3.101052	1.141982
N	-1.466306	0.684683	0.462424
C	-5.841786	-0.305488	-0.930830
C	-5.854239	-0.996173	0.433595
C	-4.447487	-0.313812	-1.560369
C	-4.941742	-0.290891	1.439731
C	-3.438828	0.040346	-0.530713
C	-3.657426	0.059514	0.783537
C	-2.029959	0.435620	-0.790525
C	-2.408122	0.480896	1.473849
C	-0.162105	1.166016	0.656325
C	0.798398	0.389833	1.291512
C	0.181647	2.422093	0.195860
C	2.099347	0.849299	1.441326
C	0.954560	-1.973235	-3.142242
C	1.466536	2.906117	0.333881
C	1.351076	-1.532203	-1.737775
C	2.419019	2.119321	0.952872
C	0.671090	-3.465073	-3.282125
C	2.698050	-2.077261	-1.299057
C	0.138754	-3.825035	-4.661514
C	2.896024	-1.200579	2.291701
C	2.602348	-2.055365	1.064748
H	-6.553092	-0.788052	-1.602472
H	-6.177136	0.729287	-0.815740
H	-6.871746	-1.037804	0.824621
H	-5.525165	-2.032756	0.315740
H	-4.213349	-1.300275	-1.973808
H	-4.388935	0.380301	-2.401700
H	-5.413201	0.621163	1.820159
H	-4.761964	-0.917146	2.316500
H	0.496998	-0.584697	1.651005
H	1.729831	-1.678306	-3.858171
H	0.060349	-1.412236	-3.424922
H	0.578337	-1.850026	-1.032085
H	1.379942	-0.441309	-1.697803
H	1.721596	3.888239	-0.038823
H	1.574699	-4.048110	-3.082898
H	-0.052562	-3.766097	-2.518575
H	2.701608	-3.166324	-1.238746
H	3.480876	-1.770169	-1.993087
H	-0.066294	-4.892174	-4.747615
H	-0.788631	-3.291784	-4.877204
H	0.854035	-3.563094	-5.442905
H	2.098053	-1.369639	3.022284
H	3.823639	-1.554392	2.746709

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	1.717396
F2	C19	1.332310
O3	C15	1.198322
O4	C16	1.197262
O5	C20	1.344491
O5	C28	1.399550
O6	C26	1.435014
O6	C29	1.319445
O7	C29	1.199837
N8	C16	1.396971
N8	C17	1.403645
N8	C15	1.396287
C9	H30	1.090838
C9	C10	1.529332
C9	C11	1.529856
C9	H31	1.093830
C10	C12	1.530485
C10	H33	1.093930
C10	H32	1.090851
C11	H34	1.094925
C11	H35	1.092272
C11	C13	1.484255
C12	H36	1.094916
C12	C14	1.484197
C12	H37	1.092355
C13	C15	1.486155
C13	C14	1.332443
C14	C16	1.488239
C17	C19	1.381276
C17	C18	1.388700
C18	C20	1.387812
C18	H38	1.081566
C19	C22	1.379952
C20	C24	1.397760
C21	C23	1.524553
C21	C25	1.524960
C21	H39	1.095711
C21	H40	1.092813
C22	C24	1.381818
C22	H43	1.080985
C23	H42	1.092008
C23	C26	1.517861
C23	H41	1.093680
C25	H44	1.093679
C25	H45	1.094210
C25	C27	1.521732
C26	H46	1.090738
C26	H47	1.090321
C27	H49	1.091294
C27	H48	1.090066
C27	H50	1.091243
C28	H51	1.095030
C28	C29	1.523915
C28	H52	1.092101

Total SCF energy

	Value	Units
Total Energy	-1805.18441069	Eh
Nuclear Repulsion	3084.97128521	Eh
Electronic Energy	-4890.15569590	Eh
One Electron Energy	-8607.77862703	Eh
Two Electron Energy	3717.62293113	Eh
Potential Energy	-3604.20886860	Eh
Kinetic Energy	1799.02445791	Eh
Virial Ratio	2.00342405
Dispersion correction	-0.029186177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62283	25.42714	-1.19569
y	-38.02073	37.46841	-0.55232
z	-27.66500	27.11603	-0.54897
μ [Debye]			3.62693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18441069	Eh
Final Single Point Energy	-1805.21359687
Nuclear Repulsion	3084.97128521	Eh
Dispersion correction	-0.029186177	Eh

Report data

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