flumiclorac-pentyl_CONF175_gas

Title:	flumiclorac-pentyl_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364163
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_CONF175_gas
Cl	4.133229	3.082430	1.248912
F	-0.866994	3.506120	1.015677
O	-0.850000	0.511972	-2.389916
O	-2.248181	1.120984	1.905572
O	3.615887	0.610361	-0.095030
O	2.699313	-2.703468	-0.945232
O	3.151461	-1.854501	1.086587
N	-1.204437	1.020385	-0.159278
C	-4.968468	-1.280762	-1.769514
C	-5.647630	-0.425063	-0.699791
C	-3.757410	-0.573125	-2.380268
C	-4.710527	-0.124464	0.471470
C	-2.957049	0.055153	-1.299622
C	-3.370444	0.243289	-0.047589
C	-1.558238	0.539420	-1.422691
C	-2.265024	0.850997	0.740603
C	0.063764	1.517520	0.177479
C	1.201749	0.770192	-0.105049
C	0.206678	2.754017	0.779404
C	2.467587	1.246440	0.197151
C	-0.193897	-3.329351	-0.683850
C	1.453821	3.230721	1.131654
C	0.888610	-3.888333	0.232195
C	2.577912	2.483512	0.837171
C	-1.592546	-3.386607	-0.075856
C	2.266590	-3.956920	-0.401811
C	-1.709272	-2.658486	1.256777
C	3.558422	-0.535624	-0.889201
C	3.108415	-1.759287	-0.103855
H	-4.644921	-2.226313	-1.323506
H	-5.681609	-1.537395	-2.554133
H	-5.975821	0.517316	-1.147638
H	-6.546323	-0.923866	-0.334738
H	-3.139827	-1.268819	-2.953488
H	-4.074093	0.195692	-3.092637
H	-5.107477	0.675227	1.100730
H	-4.614510	-0.996305	1.127017
H	1.066048	-0.191040	-0.578290
H	-0.191018	-3.873933	-1.633124
H	0.033346	-2.289802	-0.938457
H	0.627153	-4.911672	0.522811
H	0.942619	-3.315849	1.159207
H	1.546971	4.193779	1.613700
H	-2.296649	-2.950877	-0.790754
H	-1.898393	-4.429654	0.048541
H	3.001089	-4.324676	0.317915
H	2.261678	-4.631339	-1.258432
H	-1.195827	-3.186653	2.059775
H	-1.272303	-1.660386	1.205788
H	-2.749999	-2.548609	1.562163
H	4.578184	-0.714612	-1.239033
H	2.934758	-0.396464	-1.779117

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	1.716754
F2	C19	1.332012
O3	C15	1.199116
O4	C16	1.195964
O5	C20	1.344827
O5	C28	1.395454
O6	C29	1.329194
O6	C26	1.433073
O7	C29	1.195019
N8	C15	1.397396
N8	C16	1.401186
N8	C17	1.403169
C9	C11	1.529847
C9	H30	1.094382
C9	H31	1.090898
C9	C10	1.528983
C10	H32	1.093780
C10	C12	1.529828
C10	H33	1.090742
C11	C13	1.484287
C11	H35	1.094914
C11	H34	1.092694
C12	C14	1.483404
C12	H36	1.092265
C12	H37	1.095020
C13	C14	1.331870
C13	C15	1.485373
C14	C16	1.487451
C17	C18	1.390443
C17	C19	1.382629
C18	C20	1.385815
C18	H38	1.079972
C19	C22	1.380830
C20	C24	1.397192
C21	H40	1.094133
C21	H39	1.094394
C21	C23	1.524277
C21	C25	1.526157
C22	H43	1.080984
C22	C24	1.381529
C23	H42	1.090874
C23	H41	1.095463
C23	C26	1.518386
C25	C27	1.523055
C25	H45	1.094059
C25	H44	1.093938
C26	H47	1.090259
C26	H46	1.092126
C27	H49	1.090755
C27	H48	1.089675
C27	H50	1.090159
C28	H51	1.092856
C28	H52	1.095570
C28	C29	1.522047

Total SCF energy

	Value	Units
Total Energy	-1805.18299159	Eh
Nuclear Repulsion	3132.26488893	Eh
Electronic Energy	-4937.44788052	Eh
One Electron Energy	-8702.20448829	Eh
Two Electron Energy	3764.75660776	Eh
Potential Energy	-3604.19890250	Eh
Kinetic Energy	1799.01591090	Eh
Virial Ratio	2.00342803
Dispersion correction	-0.032570420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.18893	33.76926	-1.41967
y	-46.29306	44.64088	-1.65218
z	-10.82663	9.55334	-1.27329
μ [Debye]			6.41340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18299159	Eh
Final Single Point Energy	-1805.21556201
Nuclear Repulsion	3132.26488893	Eh
Dispersion correction	-0.032570420	Eh

Report data

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