flumiclorac-pentyl_CONF95_gas

Title:	flumiclorac-pentyl_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364054
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_CONF95_gas
Cl	4.022320	2.694583	2.380535
F	-0.830206	3.276027	1.200234
O	-1.659886	-0.964838	2.174488
O	-1.335513	1.834060	-1.404902
O	3.457526	-0.043612	1.780179
O	2.434479	-2.703815	-0.267930
O	3.481070	-0.814953	-0.891015
N	-1.183701	0.625448	0.562923
C	-5.042242	-1.696665	-0.768343
C	-5.332686	-0.344578	-1.420600
C	-4.229133	-1.545546	0.518623
C	-4.048040	0.379633	-1.828265
C	-3.130815	-0.572389	0.295054
C	-3.045977	0.260609	-0.741056
C	-1.941555	-0.379093	1.167649
C	-1.783332	1.037393	-0.632112
C	0.047288	1.108183	1.033485
C	1.125012	0.247964	1.200138
C	0.208273	2.450262	1.318873
C	2.362046	0.719945	1.612740
C	-0.000751	-2.505707	-3.158470
C	1.428884	2.947109	1.730413
C	0.639431	-2.172983	-1.816521
C	2.499557	2.085510	1.874899
C	-1.317122	-1.766943	-3.365657
C	1.932750	-2.935466	-1.590142
C	-1.979299	-2.092851	-4.696210
C	3.371570	-1.396480	1.440873
C	3.117364	-1.582273	-0.051014
H	-5.975749	-2.219906	-0.556387
H	-4.487508	-2.324812	-1.472371
H	-5.973650	-0.478390	-2.293171
H	-5.891084	0.281775	-0.718869
H	-4.863259	-1.196712	1.340177
H	-3.824599	-2.505871	0.846242
H	-3.635120	-0.045304	-2.749416
H	-4.240785	1.431595	-2.050827
H	0.957944	-0.799489	0.994141
H	-0.175286	-3.584818	-3.230264
H	0.688827	-2.253412	-3.970425
H	-0.061903	-2.414999	-1.010898
H	0.831022	-1.097669	-1.764098
H	1.542008	4.001609	1.939932
H	-1.998600	-2.015869	-2.544823
H	-1.141166	-0.689093	-3.295024
H	1.762302	-4.011050	-1.642543
H	2.682968	-2.671350	-2.337825
H	-1.335914	-1.824331	-5.535323
H	-2.201170	-3.158027	-4.779651
H	-2.918233	-1.551559	-4.819554
H	2.614021	-1.923854	2.030562
H	4.340590	-1.833173	1.692090

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	1.716230
F2	C19	1.332067
O3	C15	1.198399
O4	C16	1.196839
O5	C28	1.397415
O5	C20	1.345783
O6	C26	1.433052
O6	C29	1.330880
O7	C29	1.194430
N8	C15	1.396116
N8	C16	1.399058
N8	C17	1.403494
C9	H31	1.094511
C9	C11	1.529792
C9	H30	1.090936
C9	C10	1.529031
C10	C12	1.530029
C10	H32	1.090927
C10	H33	1.093871
C11	H35	1.092340
C11	H34	1.094875
C11	C13	1.484358
C12	C14	1.483348
C12	H36	1.095260
C12	H37	1.092387
C13	C14	1.332144
C13	C15	1.487657
C14	C16	1.486450
C17	C19	1.381499
C17	C18	1.388970
C18	C20	1.386816
C18	H38	1.080511
C19	C22	1.380621
C20	C24	1.397285
C21	H40	1.094734
C21	C23	1.523603
C21	H39	1.095490
C21	C25	1.523657
C22	C24	1.381872
C22	H43	1.081048
C23	C26	1.518322
C23	H41	1.095203
C23	H42	1.093506
C25	H45	1.094399
C25	C27	1.521534
C25	H44	1.095511
C26	H47	1.091611
C26	H46	1.090266
C27	H48	1.090944
C27	H49	1.091233
C27	H50	1.090783
C28	H51	1.095325
C28	C29	1.524751
C28	H52	1.092159

Total SCF energy

	Value	Units
Total Energy	-1805.18425191	Eh
Nuclear Repulsion	3116.12539835	Eh
Electronic Energy	-4921.30965026	Eh
One Electron Energy	-8669.80189993	Eh
Two Electron Energy	3748.49224967	Eh
Potential Energy	-3604.19846419	Eh
Kinetic Energy	1799.01421228	Eh
Virial Ratio	2.00342968
Dispersion correction	-0.031215715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.65561	34.05932	-1.59629
y	-37.41001	35.64680	-1.76321
z	-38.28917	37.63090	-0.65827
μ [Debye]			6.27281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18425191	Eh
Final Single Point Energy	-1805.21546763
Nuclear Repulsion	3116.12539835	Eh
Dispersion correction	-0.031215715	Eh

Report data

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