flumiclorac-pentyl_CONF130_gas

Title:	flumiclorac-pentyl_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364190
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_CONF130_gas
Cl	3.828052	-0.152450	3.138870
F	-1.061501	-1.276911	2.836208
O	-2.723245	1.312508	2.529494
O	-1.048215	-0.420155	-1.334591
O	3.189756	1.559399	0.948181
O	2.875036	0.293495	-1.348763
O	2.532401	2.184525	-2.507056
N	-1.521201	0.447948	0.754121
C	-5.963351	1.065302	-0.660132
C	-5.579560	-0.118880	-1.547841
C	-5.212603	1.048805	0.673337
C	-4.091170	-0.110542	-1.903570
C	-3.786581	0.711426	0.439090
C	-3.294207	0.209599	-0.692792
C	-2.675807	0.881533	1.414868
C	-1.829090	0.015697	-0.534931
C	-0.251338	0.336898	1.342028
C	0.818101	1.075345	0.854423
C	-0.043894	-0.542929	2.387680
C	2.091853	0.918508	1.382154
C	1.926334	-2.956258	-2.979117
C	1.202254	-0.684775	2.961681
C	2.262422	-1.938969	-1.891095
C	2.264726	0.039402	2.454103
C	0.620303	-2.689230	-3.722407
C	2.457476	-0.541184	-2.439333
C	0.246037	-3.824865	-4.663501
C	3.109945	2.347438	-0.204366
C	2.800266	1.598763	-1.494833
H	-5.741654	1.998241	-1.186362
H	-7.038796	1.062675	-0.477248
H	-5.819309	-1.051776	-1.029462
H	-6.176260	-0.110547	-2.461073
H	-5.296117	2.009585	1.186068
H	-5.647756	0.311771	1.356188
H	-3.779582	-1.070993	-2.320031
H	-3.881401	0.630801	-2.681480
H	0.621984	1.763592	0.043684
H	1.871647	-3.944276	-2.512673
H	2.750676	-3.014559	-3.698794
H	3.173395	-2.252883	-1.375019
H	1.463495	-1.918384	-1.145449
H	1.348392	-1.371365	3.783713
H	-0.182425	-2.526582	-2.998500
H	0.695056	-1.760617	-4.295273
H	3.223195	-0.522489	-3.220512
H	1.533852	-0.146593	-2.864909
H	-0.681098	-3.613804	-5.197053
H	1.022629	-3.995649	-5.411429
H	0.106039	-4.760427	-4.118949
H	4.089681	2.816320	-0.313054
H	2.384074	3.162589	-0.105246

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	1.717469
F2	C19	1.332453
O3	C15	1.195985
O4	C16	1.199662
O5	C20	1.343304
O5	C28	1.398478
O6	C29	1.315542
O6	C26	1.435405
O7	C29	1.199777
N8	C15	1.399177
N8	C17	1.403752
N8	C16	1.394020
C9	C11	1.530371
C9	H30	1.093820
C9	H31	1.090887
C9	C10	1.528924
C10	C12	1.530332
C10	H32	1.093842
C10	H33	1.090923
C11	C13	1.483993
C11	H34	1.092230
C11	H35	1.094926
C12	C14	1.484461
C12	H36	1.092242
C12	H37	1.094868
C13	C14	1.332449
C13	C15	1.488253
C14	C16	1.486299
C17	C19	1.382214
C17	C18	1.388079
C18	C20	1.387639
C18	H38	1.081408
C19	C22	1.379305
C20	C24	1.397064
C21	C25	1.526270
C21	H40	1.095844
C21	H39	1.093956
C21	C23	1.526966
C22	H43	1.080971
C22	C24	1.382358
C23	C26	1.514072
C23	H42	1.093022
C23	H41	1.093045
C25	H45	1.093657
C25	H44	1.093100
C25	C27	1.521644
C26	H46	1.094036
C26	H47	1.090825
C27	H50	1.091518
C27	H48	1.090323
C27	H49	1.091631
C28	H52	1.095986
C28	H51	1.091580
C28	C29	1.523719

Total SCF energy

	Value	Units
Total Energy	-1805.18591325	Eh
Nuclear Repulsion	3062.92679181	Eh
Electronic Energy	-4868.11270506	Eh
One Electron Energy	-8563.78839291	Eh
Two Electron Energy	3695.67568785	Eh
Potential Energy	-3604.20121266	Eh
Kinetic Energy	1799.01529941	Eh
Virial Ratio	2.00343000
Dispersion correction	-0.028071644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.63721	21.30385	-1.33337
y	-15.66889	15.39141	-0.27748
z	-45.41152	44.64432	-0.76719
μ [Debye]			3.97322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18591325	Eh
Final Single Point Energy	-1805.21398489
Nuclear Repulsion	3062.92679181	Eh
Dispersion correction	-0.028071644	Eh

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