flumiclorac-pentyl_CONF340_gas

Title:	flumiclorac-pentyl_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364110
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_CONF340_gas
Cl	3.960838	-0.401324	3.039647
F	-0.863546	-1.806667	2.945632
O	-2.694680	0.853237	2.872087
O	-1.128918	-0.649873	-1.131953
O	3.076124	1.464791	1.073840
O	2.587268	0.693836	-1.416559
O	2.004259	2.755150	-2.079826
N	-1.550811	0.060018	1.027178
C	-6.116127	0.276266	-0.086905
C	-5.497794	0.540953	-1.460361
C	-5.220975	0.776198	1.049370
C	-4.166376	-0.192378	-1.632265
C	-3.809325	0.415113	0.767475
C	-3.348707	-0.018467	-0.405381
C	-2.678791	0.489068	1.732890
C	-1.887803	-0.265236	-0.286196
C	-0.249705	-0.023434	1.547740
C	0.737848	0.831012	1.076049
C	0.075694	-0.976717	2.493646
C	2.050756	0.713534	1.506754
C	1.486234	-2.144504	-3.614340
C	1.366245	-1.089370	2.970075
C	2.137574	-1.404205	-2.449388
C	2.347277	-0.252776	2.471879
C	2.169847	-1.945507	-4.963542
C	2.082257	0.098376	-2.620896
C	1.551269	-2.800626	-6.060448
C	2.838876	2.467119	0.128606
C	2.425709	1.989574	-1.257153
H	-7.096414	0.749850	-0.018774
H	-6.281483	-0.798333	0.032160
H	-6.190152	0.241571	-2.248443
H	-5.333933	1.615589	-1.583127
H	-5.300084	1.862812	1.158300
H	-5.533927	0.360978	2.010006
H	-4.331469	-1.259702	-1.811793
H	-3.623028	0.174500	-2.505864
H	0.441931	1.579422	0.353839
H	0.434081	-1.850318	-3.685445
H	1.478660	-3.212339	-3.377818
H	3.176055	-1.728188	-2.334688
H	1.615626	-1.665554	-1.526699
H	1.607706	-1.835644	3.713933
H	2.121463	-0.894614	-5.262736
H	3.234026	-2.183438	-4.869097
H	2.682119	0.440439	-3.467004
H	1.052837	0.425731	-2.785099
H	1.625652	-3.863099	-5.823156
H	0.493155	-2.569170	-6.193355
H	2.045507	-2.641815	-7.018863
H	3.778782	3.013537	0.030308
H	2.088876	3.190304	0.468943

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	1.716976
F2	C19	1.332396
O3	C15	1.196094
O4	C16	1.199649
O5	C28	1.398004
O5	C20	1.342826
O6	C29	1.315465
O6	C26	1.435283
O7	C29	1.200216
N8	C16	1.394383
N8	C17	1.403861
N8	C15	1.398017
C9	C11	1.530474
C9	C10	1.529306
C9	H30	1.090819
C9	H31	1.093747
C10	H32	1.090900
C10	H33	1.093967
C10	C12	1.529706
C11	H34	1.094922
C11	H35	1.092322
C11	C13	1.484117
C12	C14	1.484612
C12	H37	1.092246
C12	H36	1.094836
C13	C15	1.488490
C13	C14	1.332573
C14	C16	1.486385
C17	C19	1.381800
C17	C18	1.388464
C18	H38	1.081329
C18	C20	1.386735
C19	C22	1.380289
C20	C24	1.397550
C21	H40	1.093742
C21	C25	1.525540
C21	C23	1.526237
C21	H39	1.094818
C22	H43	1.080996
C22	C24	1.382213
C23	H42	1.091828
C23	H41	1.093876
C23	C26	1.513349
C25	H44	1.093725
C25	H45	1.094536
C25	C27	1.522193
C26	H47	1.092625
C26	H46	1.092126
C27	H50	1.089978
C27	H48	1.091187
C27	H49	1.091257
C28	H52	1.096050
C28	H51	1.091631
C28	C29	1.522854

Total SCF energy

	Value	Units
Total Energy	-1805.18604237	Eh
Nuclear Repulsion	3033.45867891	Eh
Electronic Energy	-4838.64472128	Eh
One Electron Energy	-8504.78466356	Eh
Two Electron Energy	3666.13994228	Eh
Potential Energy	-3604.20515602	Eh
Kinetic Energy	1799.01911365	Eh
Virial Ratio	2.00342794
Dispersion correction	-0.027333558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63606	18.36800	-1.26806
y	-7.56826	7.36677	-0.20148
z	-51.16521	50.29289	-0.87232
μ [Debye]			3.94553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18604237	Eh
Final Single Point Energy	-1805.21337593
Nuclear Repulsion	3033.45867891	Eh
Dispersion correction	-0.027333558	Eh

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