flumiclorac-pentyl_CONF150_gas

Title:	flumiclorac-pentyl_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364177
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_CONF150_gas
Cl	4.050111	-0.133036	-2.613691
F	-0.680631	1.572632	-2.583973
O	-2.222470	-2.266309	-1.683773
O	-1.570113	1.667582	0.514399
O	2.993052	-1.999488	-0.717196
O	3.211240	-0.735348	1.605293
O	1.777094	-2.171428	2.573002
N	-1.529296	-0.276919	-0.732082
C	-6.124082	-0.769820	0.124962
C	-5.717727	0.014507	1.373495
C	-4.987187	-1.657816	-0.385417
C	-4.546534	0.959643	1.096816
C	-3.713135	-0.896668	-0.356460
C	-3.522189	0.254892	0.285990
C	-2.445520	-1.289582	-1.028443
C	-2.117571	0.696446	0.075196
C	-0.199714	-0.243792	-1.180541
C	0.724364	-1.162571	-0.701130
C	0.204156	0.696646	-2.108721
C	2.042005	-1.144673	-1.134452
C	1.803234	2.430002	3.101043
C	1.510398	0.739918	-2.554553
C	1.925134	1.259639	2.131815
C	2.422794	-0.179015	-2.069848
C	0.705340	3.425472	2.734394
C	2.999733	0.289207	2.583638
C	0.911486	4.105200	1.387862
C	2.750252	-2.726745	0.455120
C	2.504134	-1.847378	1.675993
H	-7.003486	-1.380357	0.334362
H	-6.413301	-0.068989	-0.663331
H	-6.568229	0.581596	1.754356
H	-5.433403	-0.686642	2.163464
H	-4.885558	-2.554684	0.234366
H	-5.191096	-2.019325	-1.395721
H	-4.884660	1.849997	0.556868
H	-4.107294	1.327513	2.026756
H	0.377600	-1.889998	0.019887
H	2.762158	2.957626	3.156691
H	1.611636	2.046057	4.108208
H	2.169609	1.618674	1.129351
H	0.963441	0.745455	2.053743
H	1.813245	1.484335	-3.277590
H	-0.262408	2.918361	2.736559
H	0.655151	4.184759	3.519196
H	3.961471	0.795708	2.671217
H	2.757449	-0.150957	3.552545
H	0.163649	4.880981	1.224513
H	1.894543	4.576985	1.327490
H	0.822681	3.400955	0.561520
H	3.647901	-3.324673	0.627144
H	1.913281	-3.424771	0.354937

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	1.716403
F2	C19	1.332691
O3	C15	1.197165
O4	C16	1.198213
O5	C28	1.400778
O5	C20	1.345103
O6	C26	1.432343
O6	C29	1.319700
O7	C29	1.199258
N8	C17	1.403567
N8	C15	1.397420
N8	C16	1.394706
C9	C10	1.529421
C9	C11	1.530214
C9	H30	1.090851
C9	H31	1.093717
C10	C12	1.530205
C10	H32	1.090871
C10	H33	1.093847
C11	H34	1.094912
C11	C13	1.484383
C11	H35	1.092237
C12	H37	1.092268
C12	H36	1.094807
C12	C14	1.484384
C13	C15	1.487545
C13	C14	1.332401
C14	C16	1.487399
C17	C19	1.381685
C17	C18	1.388492
C18	C20	1.387179
C18	H38	1.081324
C19	C22	1.380908
C20	C24	1.397305
C21	C25	1.526684
C21	C23	1.524471
C21	H40	1.094762
C21	H39	1.095910
C22	H43	1.081044
C22	C24	1.382694
C23	C26	1.516788
C23	H42	1.093313
C23	H41	1.092524
C25	C27	1.522391
C25	H44	1.092567
C25	H45	1.093138
C26	H46	1.090483
C26	H47	1.091433
C27	H50	1.089352
C27	H49	1.092075
C27	H48	1.089853
C28	C29	1.524595
C28	H51	1.092192
C28	H52	1.094439

Total SCF energy

	Value	Units
Total Energy	-1805.18485641	Eh
Nuclear Repulsion	3102.27589050	Eh
Electronic Energy	-4907.46074691	Eh
One Electron Energy	-8642.56930106	Eh
Two Electron Energy	3735.10855415	Eh
Potential Energy	-3604.20563220	Eh
Kinetic Energy	1799.02077580	Eh
Virial Ratio	2.00342635
Dispersion correction	-0.029495337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.90241	21.79138	-1.11103
y	16.01111	-15.86165	0.14946
z	33.85330	-33.15926	0.69404
μ [Debye]			3.35134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18485641	Eh
Final Single Point Energy	-1805.21435174
Nuclear Repulsion	3102.2758905	Eh
Dispersion correction	-0.029495337	Eh

Report data

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