flumiclorac-pentyl_CONF128_gas

Title:	flumiclorac-pentyl_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364192
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_CONF128_gas
Cl	4.017892	2.576196	0.959746
F	-0.760767	3.044119	-0.521325
O	-1.183887	-1.004445	-1.037443
O	-2.619520	2.063277	2.005747
O	3.062296	0.096864	2.005754
O	2.777659	-1.569393	0.000047
O	2.282784	-3.321602	1.313440
N	-1.526784	0.637924	0.551082
C	-5.724979	-0.916793	-0.870846
C	-6.080160	-0.521559	0.562682
C	-4.271368	-1.379536	-0.989419
C	-5.232702	0.652645	1.057595
C	-3.395786	-0.453181	-0.228462
C	-3.817695	0.444557	0.661304
C	-1.916352	-0.361609	-0.338335
C	-2.642058	1.187795	1.190928
C	-0.210554	1.110398	0.684038
C	0.748557	0.351760	1.339297
C	0.151393	2.324299	0.131096
C	2.064765	0.782074	1.421423
C	1.976443	-1.819052	-3.660316
C	1.444165	2.794667	0.229768
C	2.236583	-1.205863	-2.286459
C	2.396013	2.020539	0.866971
C	0.712493	-2.669573	-3.754086
C	2.410445	-2.253095	-1.206277
C	0.415864	-3.107845	-5.180831
C	2.864962	-1.248749	2.334287
C	2.603185	-2.176752	1.153961
H	-6.393751	-1.704523	-1.220269
H	-5.883229	-0.059543	-1.531512
H	-7.138686	-0.266985	0.631072
H	-5.923907	-1.380107	1.222124
H	-4.153244	-2.395092	-0.597972
H	-3.956358	-1.427832	-2.034121
H	-5.589948	1.596979	0.634065
H	-5.310856	0.767835	2.140968
H	0.434514	-0.590590	1.767465
H	2.841193	-2.417743	-3.967318
H	1.908369	-1.004384	-4.386774
H	1.408410	-0.548633	-2.011080
H	3.135242	-0.585561	-2.333936
H	1.712086	3.747295	-0.205203
H	0.807653	-3.557264	-3.122388
H	-0.134704	-2.107548	-3.353753
H	1.488602	-2.812430	-1.041568
H	3.196306	-2.968514	-1.465623
H	0.257956	-2.247728	-5.833687
H	1.240744	-3.687491	-5.598954
H	-0.479274	-3.727871	-5.231388
H	2.058101	-1.391777	3.062258
H	3.784042	-1.573991	2.824828

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	1.716931
F2	C19	1.332603
O3	C15	1.199373
O4	C16	1.196205
O5	C28	1.399124
O5	C20	1.343884
O6	C26	1.434403
O6	C29	1.315615
O7	C29	1.199488
N8	C15	1.393518
N8	C16	1.398427
N8	C17	1.404767
C9	C11	1.530090
C9	C10	1.528845
C9	H30	1.090812
C9	H31	1.093801
C10	H33	1.093793
C10	H32	1.090854
C10	C12	1.530320
C11	C13	1.484531
C11	H34	1.094778
C11	H35	1.092230
C12	C14	1.484113
C12	H37	1.092279
C12	H36	1.094883
C13	C15	1.486332
C13	C14	1.332526
C14	C16	1.488297
C17	C19	1.382138
C17	C18	1.387368
C18	H38	1.081654
C18	C20	1.387198
C19	C22	1.379218
C20	C24	1.396760
C21	H39	1.095661
C21	C25	1.526351
C21	H40	1.093645
C21	C23	1.526813
C22	C24	1.382504
C22	H43	1.080963
C23	H42	1.092985
C23	H41	1.092545
C23	C26	1.514502
C25	H44	1.093660
C25	H45	1.092649
C25	C27	1.521733
C26	H46	1.090770
C26	H47	1.093921
C27	H48	1.091310
C27	H50	1.090074
C27	H49	1.091441
C28	H51	1.096095
C28	C29	1.524102
C28	H52	1.091385

Total SCF energy

	Value	Units
Total Energy	-1805.18504066	Eh
Nuclear Repulsion	3068.56952616	Eh
Electronic Energy	-4873.75456682	Eh
One Electron Energy	-8575.04551108	Eh
Two Electron Energy	3701.29094426	Eh
Potential Energy	-3604.21212220	Eh
Kinetic Energy	1799.02708154	Eh
Virial Ratio	2.00342294
Dispersion correction	-0.028345118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.83863	22.47551	-1.36312
y	-34.35590	33.88833	-0.46757
z	-29.78849	29.27749	-0.51100
μ [Debye]			3.88640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18504066	Eh
Final Single Point Energy	-1805.21338578
Nuclear Repulsion	3068.56952616	Eh
Dispersion correction	-0.028345118	Eh

Report data

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