flumiclorac-pentyl_CONF189_gas

Title:	flumiclorac-pentyl_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364157
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_CONF189_gas
Cl	3.927823	2.542166	0.643695
F	-0.868542	2.996250	-0.777007
O	-1.889097	0.487525	-1.984724
O	-2.133937	0.513335	2.564995
O	2.962165	0.142290	1.837150
O	3.157119	-1.773033	0.071163
O	2.559100	-3.386791	1.514238
N	-1.621963	0.597497	0.310521
C	-6.178447	-0.089887	-0.605301
C	-6.088218	-0.816241	0.737102
C	-4.865270	-0.168720	-1.386266
C	-5.024286	-0.201001	1.650251
C	-3.729220	0.094465	-0.468267
C	-3.800652	0.090373	0.862083
C	-2.335938	0.412709	-0.876044
C	-2.460259	0.419688	1.416524
C	-0.292553	1.041275	0.384067
C	0.674414	0.294371	1.047114
C	0.061442	2.254602	-0.176748
C	1.977708	0.757755	1.160974
C	1.684132	-1.260579	-2.436894
C	1.359765	2.716511	-0.116495
C	3.064872	-1.901454	-2.310177
C	2.311453	1.970633	0.551766
C	0.508463	-2.222850	-2.288548
C	3.276240	-2.681541	-1.031484
C	0.518970	-3.374069	-3.284765
C	2.770269	-1.155852	2.314391
C	2.803173	-2.242627	1.250376
H	-6.989452	-0.507355	-1.203587
H	-6.429774	0.960415	-0.432191
H	-7.056971	-0.801231	1.238286
H	-5.846797	-1.868527	0.561567
H	-4.742630	-1.156195	-1.842702
H	-4.854402	0.542727	-2.214848
H	-5.390213	0.724971	2.105486
H	-4.789391	-0.866003	2.484387
H	0.373708	-0.649033	1.480863
H	1.621733	-0.774874	-3.414548
H	1.581727	-0.457624	-1.703178
H	3.834461	-1.130586	-2.399449
H	3.238582	-2.594337	-3.138439
H	1.621945	3.660730	-0.572912
H	0.469474	-2.620778	-1.269330
H	-0.410189	-1.648653	-2.414609
H	2.553372	-3.492585	-0.930084
H	4.274014	-3.126498	-1.003118
H	1.364683	-4.047229	-3.135042
H	-0.385849	-3.976079	-3.199485
H	0.572229	-3.005386	-4.310851
H	1.853207	-1.267642	2.902973
H	3.598005	-1.348363	3.000036

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	1.716902
F2	C19	1.332375
O3	C15	1.197679
O4	C16	1.197598
O5	C28	1.396337
O5	C20	1.343565
O6	C29	1.317702
O6	C26	1.433669
O7	C29	1.199294
N8	C17	1.403452
N8	C16	1.399142
N8	C15	1.397084
C9	C10	1.528979
C9	H30	1.090850
C9	C11	1.529887
C9	H31	1.093740
C10	C12	1.531115
C10	H32	1.090822
C10	H33	1.093802
C11	H34	1.094752
C11	H35	1.092164
C11	C13	1.484115
C12	C14	1.484381
C12	H37	1.092331
C12	H36	1.094790
C13	C14	1.332273
C13	C15	1.486202
C14	C16	1.487450
C17	C19	1.382747
C17	C18	1.390152
C18	C20	1.387899
C18	H38	1.081006
C19	C22	1.379360
C20	C24	1.397710
C21	C25	1.526489
C21	H40	1.092503
C21	H39	1.093440
C21	C23	1.527488
C22	C24	1.381527
C22	H43	1.081020
C23	H42	1.093746
C23	C26	1.512702
C23	H41	1.092920
C25	C27	1.522453
C25	H45	1.090649
C25	H44	1.094839
C26	H47	1.092861
C26	H46	1.091152
C27	H50	1.091612
C27	H48	1.091234
C27	H49	1.090131
C28	H51	1.095412
C28	C29	1.521279
C28	H52	1.091932

Total SCF energy

	Value	Units
Total Energy	-1805.18449043	Eh
Nuclear Repulsion	3101.05211132	Eh
Electronic Energy	-4906.23660175	Eh
One Electron Energy	-8639.97563137	Eh
Two Electron Energy	3733.73902961	Eh
Potential Energy	-3604.20612757	Eh
Kinetic Energy	1799.02163714	Eh
Virial Ratio	2.00342567
Dispersion correction	-0.030068722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.61447	21.33544	-1.27904
y	-33.35482	32.96824	-0.38658
z	-18.91451	18.51834	-0.39617
μ [Debye]			3.54244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18449043	Eh
Final Single Point Energy	-1805.21455915
Nuclear Repulsion	3101.05211132	Eh
Dispersion correction	-0.030068722	Eh

Report data

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