flumiclorac-pentyl_CONF371_gas

Title:	flumiclorac-pentyl_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364101
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_CONF371_gas
Cl	3.721925	2.579131	2.839886
F	-1.286080	2.233612	2.712891
O	-2.282928	2.972183	-0.111571
O	-1.060265	-1.388884	0.383684
O	3.517559	1.193580	0.354784
O	3.200600	-1.613518	-1.802155
O	3.164644	-1.530542	0.445219
N	-1.325322	0.908196	0.302790
C	-5.406018	0.201341	-1.922261
C	-5.336795	-1.094602	-1.113364
C	-4.721683	1.365416	-1.201855
C	-3.893166	-1.541183	-0.875348
C	-3.432475	0.905606	-0.627739
C	-3.068511	-0.368508	-0.490522
C	-2.333384	1.777009	-0.129160
C	-1.710841	-0.419168	0.111759
C	-0.118804	1.315712	0.896160
C	1.097732	1.041295	0.283295
C	-0.126743	1.981074	2.107324
C	2.296675	1.410437	0.875829
C	0.780453	-4.523387	-1.820150
C	1.049564	2.383298	2.705756
C	1.260875	-3.077957	-1.754519
C	2.253752	2.093945	2.094116
C	-0.736867	-4.660319	-1.717433
C	2.772795	-2.982303	-1.820900
C	-1.491333	-4.067259	-2.900355
C	3.629897	0.460828	-0.825506
C	3.299630	-1.011047	-0.621470
H	-4.924826	0.046766	-2.892373
H	-6.445806	0.457223	-2.130679
H	-5.829922	-0.945732	-0.148524
H	-5.888593	-1.885253	-1.623845
H	-4.558852	2.207947	-1.877433
H	-5.356157	1.751177	-0.397273
H	-3.840358	-2.312587	-0.103769
H	-3.473376	-1.997626	-1.778098
H	1.072839	0.524992	-0.666261
H	1.241296	-5.088746	-1.004845
H	1.125750	-4.991225	-2.749023
H	0.902755	-2.625600	-0.827265
H	0.836135	-2.499631	-2.579614
H	1.025624	2.907834	3.650606
H	-0.987549	-5.720410	-1.630963
H	-1.076949	-4.187008	-0.792497
H	3.239426	-3.537064	-1.004392
H	3.149510	-3.382100	-2.762884
H	-2.562782	-4.252616	-2.815416
H	-1.354271	-2.987450	-2.972703
H	-1.158875	-4.504798	-3.843662
H	4.673065	0.546838	-1.137933
H	3.024435	0.877138	-1.639409

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	1.716715
F2	C19	1.332122
O3	C15	1.196368
O4	C16	1.198975
O5	C28	1.393783
O5	C20	1.345018
O6	C26	1.434204
O6	C29	1.329209
O7	C29	1.194120
N8	C16	1.395354
N8	C15	1.399145
N8	C17	1.404935
C9	C11	1.530480
C9	H31	1.090905
C9	H30	1.093872
C9	C10	1.529240
C10	H33	1.090963
C10	H32	1.093733
C10	C12	1.529755
C11	H34	1.092144
C11	C13	1.484282
C11	H35	1.094861
C12	H36	1.092331
C12	H37	1.095227
C12	C14	1.484356
C13	C14	1.332165
C13	C15	1.488598
C14	C16	1.486128
C17	C19	1.381915
C17	C18	1.389557
C18	C20	1.387381
C18	H38	1.081131
C19	C22	1.379711
C20	C24	1.397587
C21	C25	1.526945
C21	C23	1.524592
C21	H40	1.095859
C21	H39	1.093951
C22	C24	1.381267
C22	H43	1.080950
C23	H41	1.092097
C23	C26	1.516396
C23	H42	1.093456
C25	H44	1.092754
C25	C27	1.523235
C25	H45	1.093245
C26	H47	1.090452
C26	H46	1.091874
C27	H49	1.090875
C27	H48	1.090676
C27	H50	1.091694
C28	H52	1.096511
C28	H51	1.092341
C28	C29	1.522210

Total SCF energy

	Value	Units
Total Energy	-1805.18505827	Eh
Nuclear Repulsion	3050.29873876	Eh
Electronic Energy	-4855.48379703	Eh
One Electron Energy	-8538.65891623	Eh
Two Electron Energy	3683.17511919	Eh
Potential Energy	-3604.19351436	Eh
Kinetic Energy	1799.00845609	Eh
Virial Ratio	2.00343334
Dispersion correction	-0.028529195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.14863	27.95403	-1.19460
y	-44.23647	43.23863	-0.99785
z	-38.23972	36.42665	-1.81307
μ [Debye]			6.07377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18505827	Eh
Final Single Point Energy	-1805.21358747
Nuclear Repulsion	3050.29873876	Eh
Dispersion correction	-0.028529195	Eh

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