flumiclorac-pentyl_CONF3_gas

Title:	flumiclorac-pentyl_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364127
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_CONF3_gas
Cl	4.156730	2.872418	0.830659
F	-0.660082	3.357976	-0.525111
O	-1.362251	0.820227	-2.089120
O	-2.008934	0.523440	2.408603
O	3.276385	0.289874	1.658742
O	3.077795	-1.590622	-0.184184
O	2.594674	-3.200870	1.310642
N	-1.323054	0.813577	0.219825
C	-5.428770	-0.992576	-1.173195
C	-5.864479	-0.391754	0.163302
C	-4.290403	-0.197485	-1.814707
C	-4.727930	-0.391624	1.187574
C	-3.287131	0.155494	-0.780331
C	-3.474480	0.063684	0.535845
C	-1.904994	0.637224	-1.037018
C	-2.226225	0.480154	1.231622
C	-0.024075	1.307455	0.410437
C	0.962542	0.514180	0.979876
C	0.292117	2.587773	-0.001082
C	2.259434	0.984429	1.122610
C	0.419297	-2.810455	-1.229641
C	1.575843	3.078239	0.120291
C	1.629028	-2.321191	-2.018405
C	2.552978	2.277150	0.679822
C	-0.839949	-2.879315	-2.086328
C	2.965385	-2.464483	-1.316427
C	-2.068294	-3.306264	-1.294911
C	3.053687	-1.012927	2.110140
C	2.870441	-2.068236	1.027857
H	-5.099285	-2.023829	-1.015246
H	-6.277101	-1.039865	-1.857501
H	-6.203878	0.635857	0.004109
H	-6.718729	-0.941757	0.560470
H	-3.819000	-0.764348	-2.620925
H	-4.667595	0.719351	-2.279591
H	-4.966432	0.245251	2.042169
H	-4.576099	-1.395014	1.598784
H	0.682628	-0.480319	1.298197
H	0.235299	-2.143096	-0.382043
H	0.625192	-3.794767	-0.799201
H	1.479380	-1.280730	-2.320292
H	1.710140	-2.897172	-2.946433
H	1.810398	4.079116	-0.213948
H	-1.018292	-1.906064	-2.551495
H	-0.676219	-3.580978	-2.909915
H	3.140581	-3.498345	-1.014142
H	3.772566	-2.161370	-1.983322
H	-2.951091	-3.374132	-1.932229
H	-1.922927	-4.283235	-0.831471
H	-2.292529	-2.596691	-0.496098
H	2.205775	-1.079734	2.801525
H	3.941353	-1.287746	2.683270

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	1.717299
F2	C19	1.332104
O3	C15	1.197906
O4	C16	1.197653
O5	C20	1.343143
O5	C28	1.396655
O6	C29	1.319149
O6	C26	1.434658
O7	C29	1.199531
N8	C16	1.396647
N8	C15	1.396212
N8	C17	1.402710
C9	C10	1.528743
C9	H30	1.094071
C9	H31	1.090952
C9	C11	1.529571
C10	H32	1.093855
C10	C12	1.529992
C10	H33	1.090866
C11	C13	1.483605
C11	H35	1.094979
C11	H34	1.092493
C12	C14	1.484316
C12	H36	1.092166
C12	H37	1.094960
C13	C15	1.486020
C13	C14	1.332609
C14	C16	1.488521
C17	C18	1.388150
C17	C19	1.381499
C18	C20	1.386880
C18	H38	1.081068
C19	C22	1.379580
C20	C24	1.397625
C21	H40	1.093865
C21	C23	1.524788
C21	H39	1.094370
C21	C25	1.524583
C22	H43	1.080966
C22	C24	1.381887
C23	H41	1.093659
C23	C26	1.516297
C23	H42	1.095248
C25	C27	1.522320
C25	H44	1.093345
C25	H45	1.094273
C26	H47	1.090031
C26	H46	1.091302
C27	H50	1.091731
C27	H49	1.091046
C27	H48	1.090922
C28	H51	1.096098
C28	C29	1.522693
C28	H52	1.091767

Total SCF energy

	Value	Units
Total Energy	-1805.18554080	Eh
Nuclear Repulsion	3138.56843796	Eh
Electronic Energy	-4943.75397875	Eh
One Electron Energy	-8714.78201865	Eh
Two Electron Energy	3771.02803989	Eh
Potential Energy	-3604.21098447	Eh
Kinetic Energy	1799.02544367	Eh
Virial Ratio	2.00342413
Dispersion correction	-0.032292620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.92409	32.74011	-1.18398
y	-40.17481	39.45458	-0.72023
z	-15.66488	15.03122	-0.63366
μ [Debye]			3.87327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1855408	Eh
Final Single Point Energy	-1805.21783342
Nuclear Repulsion	3138.56843796	Eh
Dispersion correction	-0.032292620	Eh

Report data

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