flumiclorac-pentyl_CONF264_gas

Title:	flumiclorac-pentyl_CONF264_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364137
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_CONF264_gas
Cl	3.875630	2.463074	-0.031853
F	-1.036614	2.819948	-1.037758
O	-1.912911	-0.213580	-1.794012
O	-2.170236	1.054673	2.571545
O	3.034970	0.173763	1.440248
O	2.456948	-2.073150	0.176745
O	2.274524	-3.264295	2.067997
N	-1.675402	0.559366	0.369660
C	-6.181022	-0.608123	-0.243746
C	-6.044763	-0.926471	1.245253
C	-4.867253	-0.828033	-0.996097
C	-5.020561	-0.019856	1.930425
C	-3.745746	-0.256516	-0.209100
C	-3.817303	0.107005	1.071072
C	-2.368699	0.006940	-0.708172
C	-2.496589	0.643830	1.495172
C	-0.352825	1.022815	0.302862
C	0.667414	0.339204	0.948188
C	-0.055198	2.162168	-0.420588
C	1.980759	0.776663	0.865303
C	2.954017	-2.141830	-2.823611
C	1.241521	2.620883	-0.518672
C	1.765615	-2.703704	-2.039112
C	2.251432	1.926413	0.119769
C	3.314237	-0.678949	-2.564986
C	2.070313	-3.187343	-0.638526
C	2.230906	0.295951	-3.003899
C	2.839101	-0.961148	2.231251
C	2.490380	-2.239622	1.483260
H	-6.967911	-1.219071	-0.688280
H	-6.492478	0.433653	-0.363103
H	-7.012104	-0.830236	1.740178
H	-5.737950	-1.969574	1.364889
H	-4.687994	-1.895180	-1.162650
H	-4.901160	-0.375199	-1.989516
H	-5.440700	0.974535	2.112725
H	-4.744922	-0.407394	2.913735
H	0.396737	-0.544598	1.508474
H	2.735402	-2.248266	-3.890436
H	3.830277	-2.772466	-2.640693
H	1.378886	-3.578653	-2.569779
H	0.937130	-1.990728	-2.009428
H	1.465004	3.506984	-1.095976
H	3.556841	-0.516729	-1.514200
H	4.230245	-0.457589	-3.119407
H	1.193666	-3.671139	-0.201856
H	2.881442	-3.921145	-0.644402
H	2.562210	1.326284	-2.875047
H	1.982109	0.160309	-4.058405
H	1.307774	0.180533	-2.434153
H	2.081653	-0.804893	3.008701
H	3.783805	-1.132113	2.750340

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	1.717269
F2	C19	1.332948
O3	C15	1.198090
O4	C16	1.197446
O5	C20	1.343656
O5	C28	1.397166
O6	C26	1.433729
O6	C29	1.317502
O7	C29	1.199361
N8	C15	1.395549
N8	C17	1.403017
N8	C16	1.395801
C9	C11	1.529831
C9	H30	1.090900
C9	C10	1.528735
C9	H31	1.093868
C10	H32	1.090853
C10	H33	1.093851
C10	C12	1.529837
C11	C13	1.484511
C11	H34	1.094841
C11	H35	1.092286
C12	C14	1.484052
C12	H36	1.094789
C12	H37	1.092273
C13	C15	1.488200
C13	C14	1.332707
C14	C16	1.487389
C17	C18	1.387320
C17	C19	1.382059
C18	H38	1.080876
C18	C20	1.386764
C19	C22	1.378956
C20	C24	1.396786
C21	H40	1.094985
C21	C23	1.530830
C21	H39	1.094183
C21	C25	1.528616
C22	C24	1.381961
C22	H43	1.080925
C23	C26	1.512742
C23	H41	1.093939
C23	H42	1.093436
C25	H44	1.090561
C25	H45	1.093368
C25	C27	1.522065
C26	H47	1.093814
C26	H46	1.092359
C27	H48	1.089932
C27	H50	1.090919
C27	H49	1.091916
C28	H51	1.096618
C28	C29	1.521707
C28	H52	1.091397

Total SCF energy

	Value	Units
Total Energy	-1805.18307079	Eh
Nuclear Repulsion	3119.93728152	Eh
Electronic Energy	-4925.12035231	Eh
One Electron Energy	-8677.70659431	Eh
Two Electron Energy	3752.58624199	Eh
Potential Energy	-3604.21564149	Eh
Kinetic Energy	1799.03257070	Eh
Virial Ratio	2.00341878
Dispersion correction	-0.031265891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.48313	14.17152	-1.31162
y	-26.46977	25.87147	-0.59829
z	-14.26433	13.98328	-0.28105
μ [Debye]			3.73332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18307079	Eh
Final Single Point Energy	-1805.21433668
Nuclear Repulsion	3119.93728152	Eh
Dispersion correction	-0.031265891	Eh

Report data

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