flumiclorac-pentyl_CONF304_gas

Title:	flumiclorac-pentyl_CONF304_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364125
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_CONF304_gas
Cl	4.052715	-0.167182	-2.443843
F	-0.712070	1.440504	-2.469051
O	-2.285464	-2.344414	-1.610125
O	-1.510713	1.487492	0.723739
O	3.024578	-2.023628	-0.526525
O	2.756061	-0.640375	1.687256
O	1.833077	-2.356464	2.802005
N	-1.536228	-0.402192	-0.605626
C	-5.923738	-1.200024	0.871297
C	-5.905100	0.326416	0.956114
C	-5.017096	-1.720699	-0.246202
C	-4.507865	0.861215	1.277445
C	-3.729241	-0.983070	-0.222819
C	-3.503654	0.143027	0.453183
C	-2.479081	-1.382010	-0.925172
C	-2.088959	0.550997	0.248821
C	-0.210310	-0.370907	-1.066093
C	0.725128	-1.273662	-0.580032
C	0.183520	0.576149	-1.992483
C	2.050259	-1.219498	-0.986564
C	1.529650	2.795730	2.522082
C	1.491510	0.641312	-2.428695
C	2.201231	1.664477	1.753580
C	2.418307	-0.253838	-1.926172
C	1.660020	4.151552	1.833229
C	2.188933	0.367695	2.533544
C	1.055306	4.194457	0.435785
C	2.794979	-2.749879	0.648659
C	2.401980	-1.898038	1.851007
H	-5.592600	-1.618642	1.826166
H	-6.943208	-1.555212	0.714767
H	-6.238095	0.745029	0.001986
H	-6.614939	0.670301	1.709587
H	-4.841801	-2.794185	-0.145212
H	-5.491352	-1.589865	-1.224525
H	-4.445702	1.937114	1.099139
H	-4.273028	0.722758	2.337892
H	0.384624	-2.008671	0.137255
H	1.960276	2.867220	3.526405
H	0.469870	2.559181	2.655628
H	3.232598	1.936799	1.509292
H	1.681758	1.501504	0.805953
H	1.786841	1.387883	-3.152769
H	1.177500	4.907120	2.458304
H	2.716647	4.432557	1.784976
H	2.774527	0.439877	3.453626
H	1.168978	0.089332	2.809798
H	1.592922	3.550184	-0.260937
H	0.015673	3.866275	0.443973
H	1.085617	5.205134	0.027970
H	3.732515	-3.263358	0.871016
H	2.031863	-3.525456	0.521718

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	1.716619
F2	C19	1.332782
O3	C15	1.197025
O4	C16	1.198724
O5	C28	1.400433
O5	C20	1.344455
O6	C26	1.433193
O6	C29	1.316778
O7	C29	1.199251
N8	C17	1.403947
N8	C15	1.396827
N8	C16	1.394332
C9	C11	1.530329
C9	H31	1.090862
C9	H30	1.093923
C9	C10	1.528908
C10	C12	1.530206
C10	H33	1.090802
C10	H32	1.093839
C11	H34	1.092382
C11	C13	1.484323
C11	H35	1.095058
C12	C14	1.484467
C12	H36	1.092344
C12	H37	1.094928
C13	C14	1.332652
C13	C15	1.488406
C14	C16	1.486461
C17	C18	1.387900
C17	C19	1.382105
C18	H38	1.081981
C18	C20	1.387146
C19	C22	1.380350
C20	C24	1.396718
C21	C23	1.523598
C21	C25	1.526358
C21	H39	1.095086
C21	H40	1.094040
C22	H43	1.081144
C22	C24	1.383031
C23	H42	1.092890
C23	H41	1.094328
C23	C26	1.513320
C25	C27	1.523276
C25	H45	1.094419
C25	H44	1.092899
C26	H46	1.093015
C26	H47	1.092754
C27	H48	1.090660
C27	H50	1.090275
C27	H49	1.090233
C28	H51	1.091823
C28	H52	1.095436
C28	C29	1.525032

Total SCF energy

	Value	Units
Total Energy	-1805.18361745	Eh
Nuclear Repulsion	3119.41780091	Eh
Electronic Energy	-4924.60141837	Eh
One Electron Energy	-8676.66801514	Eh
Two Electron Energy	3752.06659677	Eh
Potential Energy	-3604.20784661	Eh
Kinetic Energy	1799.02422915	Eh
Virial Ratio	2.00342374
Dispersion correction	-0.030253733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.15488	20.88762	-1.26726
y	18.86324	-18.58251	0.28073
z	28.43376	-27.86640	0.56736
μ [Debye]			3.60063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18361745	Eh
Final Single Point Energy	-1805.21387119
Nuclear Repulsion	3119.41780091	Eh
Dispersion correction	-0.030253733	Eh

Report data

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