flumiclorac-pentyl_CONF402_gas

Title:	flumiclorac-pentyl_CONF402_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364093
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_CONF402_gas
Cl	3.879768	-2.978255	-0.031024
F	-1.011525	-2.964565	-1.195889
O	-2.728685	-2.663959	1.329008
O	-1.187251	1.235719	-0.450295
O	3.111552	-0.794876	1.631195
O	2.609290	1.587493	0.577768
O	2.148592	2.516169	2.566362
N	-1.586908	-0.853546	0.455853
C	-6.185431	0.108837	0.279772
C	-5.635942	1.525523	0.451753
C	-5.292642	-0.935931	0.953079
C	-4.255795	1.684287	-0.189355
C	-3.869194	-0.636401	0.659593
C	-3.415817	0.508047	0.149233
C	-2.720449	-1.556214	0.878192
C	-1.941402	0.410930	-0.013920
C	-0.291078	-1.386865	0.379520
C	0.742602	-0.830634	1.120191
C	-0.022648	-2.441907	-0.471648
C	2.043609	-1.294511	0.987825
C	1.443165	3.507575	-2.418079
C	1.253923	-2.950858	-0.591803
C	2.053562	2.369479	-1.606547
C	2.281041	-2.371540	0.129573
C	1.374784	3.230505	-3.917309
C	2.077598	2.714128	-0.134907
C	2.735910	3.117567	-4.590886
C	2.940614	0.273049	2.517106
C	2.518145	1.595684	1.890683
H	-7.196169	0.046057	0.685266
H	-6.264570	-0.120382	-0.786884
H	-6.328013	2.251331	0.022432
H	-5.564807	1.758746	1.518136
H	-5.446016	-0.939598	2.037058
H	-5.543285	-1.944515	0.616849
H	-4.340307	1.768213	-1.277712
H	-3.770831	2.605463	0.141332
H	0.493006	-0.021777	1.792796
H	2.010257	4.430094	-2.250101
H	0.431605	3.698418	-2.048107
H	3.068814	2.152714	-1.947552
H	1.461879	1.461851	-1.750071
H	1.449647	-3.779898	-1.257328
H	0.801355	2.314806	-4.088257
H	0.807230	4.033603	-4.394288
H	2.697807	3.593227	0.059160
H	1.069923	2.929256	0.226804
H	2.632271	2.977421	-5.667146
H	3.329468	4.020140	-4.433522
H	3.313310	2.273976	-4.211590
H	3.910443	0.421487	2.995780
H	2.228154	0.040038	3.316874

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	1.717505
F2	C19	1.332507
O3	C15	1.195994
O4	C16	1.199768
O5	C20	1.343154
O5	C28	1.398042
O6	C29	1.316100
O6	C26	1.435238
O7	C29	1.200168
N8	C17	1.403364
N8	C15	1.398938
N8	C16	1.394723
C9	H30	1.090852
C9	C10	1.529220
C9	H31	1.093874
C9	C11	1.530345
C10	H32	1.090906
C10	H33	1.093904
C10	C12	1.530043
C11	C13	1.483933
C11	H34	1.094782
C11	H35	1.092298
C12	H36	1.094855
C12	H37	1.092295
C12	C14	1.484502
C13	C15	1.487769
C13	C14	1.332584
C14	C16	1.486590
C17	C19	1.381903
C17	C18	1.387977
C18	H38	1.081178
C18	C20	1.387560
C19	C22	1.379530
C20	C24	1.397484
C21	H39	1.095834
C21	C25	1.526150
C21	C23	1.525264
C21	H40	1.093871
C22	C24	1.382376
C22	H43	1.080990
C23	H41	1.092707
C23	C26	1.511650
C23	H42	1.092921
C25	H45	1.092974
C25	C27	1.522867
C25	H44	1.093869
C26	H46	1.093223
C26	H47	1.092027
C27	H49	1.091656
C27	H50	1.090368
C27	H48	1.090283
C28	H51	1.091664
C28	C29	1.523236
C28	H52	1.096140

Total SCF energy

	Value	Units
Total Energy	-1805.18622960	Eh
Nuclear Repulsion	3044.02749669	Eh
Electronic Energy	-4849.21372629	Eh
One Electron Energy	-8525.96785390	Eh
Two Electron Energy	3676.75412761	Eh
Potential Energy	-3604.20460264	Eh
Kinetic Energy	1799.01837304	Eh
Virial Ratio	2.00342846
Dispersion correction	-0.027343376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.98299	16.62509	-1.35790
y	41.78383	-40.99862	0.78521
z	-18.62662	18.25036	-0.37626
μ [Debye]			4.10012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1862296	Eh
Final Single Point Energy	-1805.21357298
Nuclear Repulsion	3044.02749669	Eh
Dispersion correction	-0.027343376	Eh

Report data

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