flumiclorac-pentyl_CONF235_gas

Title:	flumiclorac-pentyl_CONF235_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364143
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_CONF235_gas
Cl	3.958097	0.577811	2.977443
F	-0.865107	-0.828313	3.126015
O	-1.589615	-1.812605	0.197585
O	-2.111782	2.644811	0.974059
O	3.125504	1.866452	0.569438
O	3.011122	0.191650	-1.467208
O	2.161588	1.745311	-2.850257
N	-1.495767	0.427417	0.763000
C	-5.541852	-0.339937	-1.490361
C	-5.980587	0.822937	-0.599403
C	-4.468207	-1.198587	-0.818239
C	-4.822343	1.773571	-0.287895
C	-3.452328	-0.316916	-0.190333
C	-3.605011	0.987519	0.033704
C	-2.096581	-0.728686	0.261996
C	-2.358814	1.519846	0.646962
C	-0.199627	0.483292	1.299234
C	0.802180	1.186793	0.643522
C	0.095832	-0.167824	2.481177
C	2.094067	1.226258	1.146359
C	0.743162	-2.537007	-2.818753
C	1.372388	-0.143231	3.005714
C	1.194032	-1.331688	-1.998848
C	2.364493	0.550119	2.339349
C	1.529220	-3.816117	-2.550746
C	2.614353	-0.896009	-2.314215
C	0.941532	-5.020090	-3.272467
C	2.947687	2.422035	-0.701657
C	2.650479	1.414388	-1.805442
H	-6.401521	-0.959741	-1.749361
H	-5.148024	0.054480	-2.431870
H	-6.791803	1.375165	-1.075626
H	-6.383222	0.426843	0.337330
H	-4.910372	-1.844288	-0.052838
H	-3.994477	-1.872043	-1.535533
H	-4.614456	2.426339	-1.142235
H	-5.072150	2.442194	0.538964
H	0.536156	1.694565	-0.273622
H	0.782846	-2.297795	-3.886934
H	-0.310007	-2.718632	-2.588662
H	1.109067	-1.562561	-0.933984
H	0.513213	-0.499641	-2.195597
H	1.590712	-0.660772	3.929438
H	2.572755	-3.694254	-2.854708
H	1.546524	-4.006556	-1.473661
H	3.331149	-1.685435	-2.094533
H	2.719815	-0.620621	-3.365812
H	-0.085907	-5.205244	-2.955824
H	0.929787	-4.867679	-4.352963
H	1.515795	-5.925104	-3.074491
H	3.885673	2.927013	-0.941443
H	2.163057	3.186036	-0.719905

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	1.716830
F2	C19	1.332466
O3	C15	1.198350
O4	C16	1.197315
O5	C20	1.344079
O5	C28	1.398561
O6	C29	1.318921
O6	C26	1.434520
O7	C29	1.200068
N8	C17	1.403798
N8	C16	1.397038
N8	C15	1.395907
C9	H31	1.094123
C9	C11	1.530275
C9	H30	1.090994
C9	C10	1.529239
C10	H33	1.093835
C10	H32	1.090787
C10	C12	1.530448
C11	H34	1.094659
C11	C13	1.484459
C11	H35	1.092004
C12	H36	1.095089
C12	C14	1.484318
C12	H37	1.092317
C13	C15	1.487349
C13	C14	1.332312
C14	C16	1.487436
C17	C19	1.381390
C17	C18	1.388701
C18	C20	1.386858
C18	H38	1.081552
C19	C22	1.380340
C20	C24	1.397684
C21	H39	1.095357
C21	C25	1.525070
C21	C23	1.525884
C21	H40	1.093204
C22	C24	1.381683
C22	H43	1.081101
C23	C26	1.518744
C23	H41	1.092912
C23	H42	1.092944
C25	H44	1.093713
C25	C27	1.521778
C25	H45	1.093928
C26	H47	1.092162
C26	H46	1.088692
C27	H50	1.089965
C27	H49	1.091256
C27	H48	1.090952
C28	H51	1.091933
C28	H52	1.095297
C28	C29	1.523820

Total SCF energy

	Value	Units
Total Energy	-1805.18493523	Eh
Nuclear Repulsion	3076.35795486	Eh
Electronic Energy	-4881.54289009	Eh
One Electron Energy	-8590.49354445	Eh
Two Electron Energy	3708.95065436	Eh
Potential Energy	-3604.20382236	Eh
Kinetic Energy	1799.01888712	Eh
Virial Ratio	2.00342745
Dispersion correction	-0.028782232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.58622	22.38848	-1.19774
y	-22.87251	22.46175	-0.41076
z	-40.36221	39.62941	-0.73280
μ [Debye]			3.71860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18493523	Eh
Final Single Point Energy	-1805.21371747
Nuclear Repulsion	3076.35795486	Eh
Dispersion correction	-0.028782232	Eh

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