flumiclorac-pentyl_CONF119_gas

Title:	flumiclorac-pentyl_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364198
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_CONF119_gas
Cl	3.811705	-1.574406	2.233589
F	-0.982562	-2.549736	1.077673
O	-2.663200	-0.267865	2.684549
O	-1.337019	0.500567	-1.604395
O	2.997165	1.117955	1.720966
O	3.486530	1.040233	-0.863154
O	2.469335	3.016905	-1.207383
N	-1.618397	0.069980	0.650365
C	-6.256450	0.444631	-0.016433
C	-5.768937	1.389284	-1.115406
C	-5.305734	0.427437	1.182624
C	-4.408454	0.963968	-1.671688
C	-3.903302	0.356371	0.701333
C	-3.511670	0.583250	-0.551738
C	-2.712240	0.008152	1.521469
C	-2.039044	0.394503	-0.638658
C	-0.312802	-0.307025	1.007793
C	0.692478	0.638926	1.158453
C	-0.023124	-1.638604	1.237807
C	1.974596	0.262326	1.533984
C	2.008014	-0.612109	-3.922303
C	1.237758	-2.040102	1.628089
C	2.124354	-0.156176	-2.473388
C	2.232693	-1.090090	1.768611
C	0.766995	-1.461407	-4.168308
C	3.386767	0.648381	-2.237949
C	0.629115	-1.896099	-5.619629
C	2.972373	2.334613	1.027522
C	2.928503	2.176191	-0.486465
H	-7.256558	0.733263	0.310084
H	-6.342327	-0.567624	-0.421812
H	-6.499935	1.433574	-1.923984
H	-5.691209	2.402950	-0.711608
H	-5.434871	1.327784	1.792127
H	-5.521430	-0.412166	1.846958
H	-4.515644	0.113578	-2.352846
H	-3.957095	1.762210	-2.265117
H	0.439889	1.676184	0.984703
H	2.899560	-1.181249	-4.209251
H	1.983132	0.263513	-4.579908
H	2.121745	-1.025417	-1.808727
H	1.248033	0.439649	-2.210506
H	1.445588	-3.085393	1.808966
H	0.802320	-2.344294	-3.523133
H	-0.119007	-0.900351	-3.860834
H	4.275214	0.044488	-2.424620
H	3.426674	1.524444	-2.888044
H	0.552793	-1.035225	-6.285964
H	1.489995	-2.484104	-5.942600
H	-0.260798	-2.507389	-5.770880
H	3.895533	2.852455	1.297053
H	2.146298	2.984962	1.331199

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	1.715822
F2	C19	1.332789
O3	C15	1.196388
O4	C16	1.198639
O5	C20	1.346369
O5	C28	1.400620
O6	C29	1.320488
O6	C26	1.433025
O7	C29	1.198899
N8	C16	1.394216
N8	C15	1.399692
N8	C17	1.405157
C9	H30	1.090934
C9	C11	1.530325
C9	C10	1.528980
C9	H31	1.093786
C10	C12	1.530117
C10	H32	1.090925
C10	H33	1.093898
C11	H34	1.094895
C11	C13	1.484421
C11	H35	1.092153
C12	C14	1.484404
C12	H37	1.092279
C12	H36	1.094819
C13	C15	1.487450
C13	C14	1.332305
C14	C16	1.487215
C17	C19	1.381999
C17	C18	1.388564
C18	C20	1.388048
C18	H38	1.081617
C19	C22	1.379617
C20	C24	1.396672
C21	C23	1.523406
C21	H39	1.095953
C21	C25	1.523796
C21	H40	1.095343
C22	H43	1.080992
C22	C24	1.382811
C23	H41	1.094240
C23	C26	1.515398
C23	H42	1.091812
C25	C27	1.521283
C25	H44	1.094070
C25	H45	1.092851
C26	H47	1.091651
C26	H46	1.090354
C27	H49	1.091409
C27	H50	1.090182
C27	H48	1.091298
C28	C29	1.522885
C28	H51	1.092260
C28	H52	1.094337

Total SCF energy

	Value	Units
Total Energy	-1805.18509593	Eh
Nuclear Repulsion	3070.32941292	Eh
Electronic Energy	-4875.51450885	Eh
One Electron Energy	-8578.74658210	Eh
Two Electron Energy	3703.23207325	Eh
Potential Energy	-3604.20902741	Eh
Kinetic Energy	1799.02393147	Eh
Virial Ratio	2.00342473
Dispersion correction	-0.028463891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.59124	20.42219	-1.16905
y	6.33707	-6.11408	0.22300
z	-41.22050	40.65191	-0.56859
μ [Debye]			3.35258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18509593	Eh
Final Single Point Energy	-1805.21355982
Nuclear Repulsion	3070.32941292	Eh
Dispersion correction	-0.028463891	Eh

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