flumiclorac-pentyl_CONF158_gas

Title:	flumiclorac-pentyl_CONF158_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364172
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_CONF158_gas
Cl	4.076234	0.063147	-2.730701
F	-0.669139	1.725125	-2.650079
O	-2.189193	-2.114884	-1.939251
O	-1.533506	1.644864	0.543652
O	3.038731	-1.868023	-0.894627
O	3.173357	-0.828612	1.550279
O	1.770409	-2.393751	2.346045
N	-1.499883	-0.193419	-0.854748
C	-6.075139	-0.797433	0.039881
C	-5.649272	-0.111100	1.338310
C	-4.940759	-1.626350	-0.566218
C	-4.495934	0.868738	1.112668
C	-3.672658	-0.858526	-0.496329
C	-3.480117	0.241254	0.230740
C	-2.411767	-1.189407	-1.212995
C	-2.081638	0.708459	0.035615
C	-0.170870	-0.129016	-1.302283
C	0.761587	-1.053194	-0.850020
C	0.223285	0.843481	-2.200464
C	2.079042	-1.009408	-1.281044
C	1.653798	2.023419	3.506489
C	1.529630	0.913150	-2.643305
C	1.809602	1.012519	2.375266
C	2.449899	-0.011608	-2.186492
C	0.519712	3.022089	3.289876
C	2.949259	0.052923	2.657755
C	0.719730	3.929627	2.084234
C	2.770127	-2.705371	0.194684
C	2.493977	-1.958386	1.493743
H	-6.942766	-1.434069	0.218240
H	-6.390383	-0.038594	-0.682018
H	-6.497487	0.412242	1.781789
H	-5.339096	-0.869262	2.063254
H	-4.819472	-2.572645	-0.029085
H	-5.161499	-1.900846	-1.600161
H	-4.856606	1.793117	0.649985
H	-4.042446	1.170243	2.059415
H	0.418722	-1.804538	-0.152065
H	2.593151	2.572299	3.639262
H	1.482533	1.487350	4.445476
H	2.001066	1.522774	1.428643
H	0.874779	0.459575	2.249808
H	1.826149	1.681765	-3.343232
H	-0.425328	2.483276	3.182085
H	0.422625	3.633485	4.190817
H	3.887327	0.595964	2.776416
H	2.770039	-0.519581	3.569824
H	0.685229	3.374127	1.148087
H	-0.062955	4.686323	2.032401
H	1.678242	4.450583	2.135658
H	3.664774	-3.317343	0.328917
H	1.937587	-3.390032	0.004817

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	1.716601
F2	C19	1.332618
O3	C15	1.197286
O4	C16	1.198084
O5	C28	1.399964
O5	C20	1.344448
O6	C26	1.433118
O6	C29	1.319524
O7	C29	1.199797
N8	C17	1.403820
N8	C15	1.397092
N8	C16	1.394478
C9	H31	1.093779
C9	C10	1.529161
C9	H30	1.090823
C9	C11	1.530123
C10	H33	1.093875
C10	C12	1.530093
C10	H32	1.090885
C11	C13	1.484088
C11	H35	1.092297
C11	H34	1.094850
C12	H37	1.092193
C12	H36	1.094823
C12	C14	1.484391
C13	C15	1.487595
C13	C14	1.332373
C14	C16	1.487312
C17	C19	1.381245
C17	C18	1.388569
C18	C20	1.386862
C18	H38	1.081303
C19	C22	1.381122
C20	C24	1.397489
C21	C25	1.526569
C21	C23	1.525077
C21	H40	1.094714
C21	H39	1.096030
C22	H43	1.081014
C22	C24	1.382299
C23	H42	1.093335
C23	H41	1.092297
C23	C26	1.516391
C25	C27	1.522237
C25	H44	1.093178
C25	H45	1.093127
C26	H47	1.091673
C26	H46	1.090388
C27	H50	1.092147
C27	H48	1.089101
C27	H49	1.089895
C28	H51	1.092209
C28	H52	1.094501
C28	C29	1.523745

Total SCF energy

	Value	Units
Total Energy	-1805.18528795	Eh
Nuclear Repulsion	3091.48918169	Eh
Electronic Energy	-4896.67446964	Eh
One Electron Energy	-8620.96776778	Eh
Two Electron Energy	3724.29329814	Eh
Potential Energy	-3604.20968433	Eh
Kinetic Energy	1799.02439638	Eh
Virial Ratio	2.00342457
Dispersion correction	-0.028960843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.93458	22.84710	-1.08748
y	12.54903	-12.46149	0.08754
z	37.78934	-37.03230	0.75704
μ [Debye]			3.37532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18528795	Eh
Final Single Point Energy	-1805.2142488
Nuclear Repulsion	3091.48918169	Eh
Dispersion correction	-0.028960843	Eh

Report data

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