flumiclorac-pentyl_CONF349_gas

Title:	flumiclorac-pentyl_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364109
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_CONF349_gas
Cl	4.285537	1.445865	0.178652
F	-0.054102	0.740223	2.610327
O	-1.416356	-1.703017	-0.501192
O	-2.359685	2.398858	1.242507
O	2.603007	1.216840	-2.123214
O	2.202135	-1.355368	-2.246924
O	1.106659	-1.270247	-4.203513
N	-1.512565	0.460173	0.309843
C	-5.891938	-1.236739	0.183345
C	-6.022934	-0.298738	1.383427
C	-4.476720	-1.803815	0.053049
C	-5.099623	0.915614	1.262664
C	-3.486448	-0.720933	0.277609
C	-3.760822	0.474750	0.798468
C	-2.035535	-0.785954	-0.038691
C	-2.510210	1.280221	0.845577
C	-0.144619	0.771139	0.270158
C	0.513632	0.905279	-0.943139
C	0.574097	0.889549	1.445140
C	1.884256	1.115106	-0.991491
C	3.691114	-2.885297	-0.248315
C	1.931264	1.132382	1.428139
C	2.195400	-2.988096	-0.530139
C	2.581887	1.228908	0.211881
C	4.065603	-3.232105	1.190184
C	1.822212	-2.709316	-1.969071
C	3.570906	-2.217095	2.212497
C	2.057999	0.731781	-3.318320
C	1.726138	-0.755842	-3.315099
H	-6.610210	-2.053786	0.266048
H	-6.146408	-0.691998	-0.730654
H	-7.056977	0.032558	1.489412
H	-5.777664	-0.846276	2.298228
H	-4.309493	-2.604087	0.781500
H	-4.323595	-2.260724	-0.927289
H	-5.507036	1.645306	0.555232
H	-5.014367	1.443972	2.214808
H	-0.074317	0.816843	-1.846717
H	4.046120	-1.875982	-0.475222
H	4.224693	-3.557667	-0.928576
H	1.623375	-2.314018	0.112549
H	1.847671	-3.999185	-0.295087
H	2.482019	1.212034	2.354905
H	3.682574	-4.226783	1.439461
H	5.153870	-3.303963	1.261618
H	2.344147	-3.378334	-2.658649
H	0.748856	-2.827773	-2.124554
H	3.957259	-1.221548	1.986043
H	2.482705	-2.149941	2.232574
H	3.898079	-2.477650	3.219211
H	2.812727	0.912658	-4.085747
H	1.162072	1.280667	-3.629597

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	1.717730
F2	C19	1.332138
O3	C15	1.199289
O4	C16	1.196478
O5	C28	1.400212
O5	C20	1.344526
O6	C29	1.314155
O6	C26	1.433429
O7	C29	1.199019
N8	C16	1.398136
N8	C17	1.403407
N8	C15	1.395638
C9	C11	1.530162
C9	C10	1.528791
C9	H30	1.091018
C9	H31	1.094026
C10	H32	1.090979
C10	H33	1.093991
C10	C12	1.530274
C11	C13	1.484486
C11	H34	1.095007
C11	H35	1.092372
C12	H37	1.092249
C12	C14	1.483990
C12	H36	1.094941
C13	C15	1.486412
C13	C14	1.332754
C14	C16	1.488299
C17	C18	1.386859
C17	C19	1.382446
C18	H38	1.081646
C18	C20	1.387435
C19	C22	1.378825
C20	C24	1.395616
C21	H40	1.095237
C21	C23	1.525501
C21	C25	1.526367
C21	H39	1.093724
C22	C24	1.382719
C22	H43	1.081005
C23	H41	1.092997
C23	C26	1.512453
C23	H42	1.094745
C25	H45	1.092974
C25	C27	1.523186
C25	H44	1.094639
C26	H46	1.093398
C26	H47	1.091009
C27	H49	1.090456
C27	H50	1.090140
C27	H48	1.091634
C28	H52	1.095835
C28	C29	1.524193
C28	H51	1.091455

Total SCF energy

	Value	Units
Total Energy	-1805.18474024	Eh
Nuclear Repulsion	3120.42064071	Eh
Electronic Energy	-4925.60538095	Eh
One Electron Energy	-8678.79161085	Eh
Two Electron Energy	3753.18622989	Eh
Potential Energy	-3604.21567006	Eh
Kinetic Energy	1799.03092982	Eh
Virial Ratio	2.00342063
Dispersion correction	-0.030976684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.31556	12.04324	-1.27232
y	-28.74130	28.10141	-0.63989
z	2.32727	-2.07671	0.25056
μ [Debye]			3.67554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18474024	Eh
Final Single Point Energy	-1805.21571692
Nuclear Repulsion	3120.42064071	Eh
Dispersion correction	-0.030976684	Eh

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