flumiclorac-pentyl_CONF122_gas

Title:	flumiclorac-pentyl_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364197
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_CONF122_gas
Cl	3.736720	-0.763020	-2.326295
F	-1.109762	0.522706	-2.692065
O	-2.818546	-2.033254	-1.635199
O	-1.474944	1.164022	1.317069
O	2.874817	-1.832900	0.185359
O	3.227416	0.358497	1.612375
O	2.248389	-0.540198	3.425973
N	-1.767517	-0.508898	-0.251806
C	-6.329133	-0.573899	0.874629
C	-6.009286	0.884760	1.202576
C	-5.459748	-1.105377	-0.267114
C	-4.563307	1.058013	1.672198
C	-4.056512	-0.664476	-0.068590
C	-3.662039	0.273558	0.791609
C	-2.865218	-1.192472	-0.785239
C	-2.184355	0.417219	0.704604
C	-0.457124	-0.604026	-0.746558
C	0.547264	-1.201918	0.001551
C	-0.150825	-0.075914	-1.986573
C	1.849569	-1.263850	-0.474329
C	1.632935	2.505893	0.328090
C	1.131058	-0.138750	-2.492806
C	1.978923	2.457012	1.815168
C	2.127116	-0.723622	-1.732347
C	2.752323	2.966334	-0.600545
C	3.236983	1.684018	2.159990
C	3.282501	4.360039	-0.290049
C	2.782198	-1.951169	1.576829
C	2.697843	-0.622471	2.317472
H	-6.166233	-1.187149	1.765612
H	-7.383497	-0.678563	0.614956
H	-6.173209	1.499497	0.312665
H	-6.693456	1.257366	1.966152
H	-5.510381	-2.194858	-0.327511
H	-5.819754	-0.739553	-1.234243
H	-4.271182	2.110503	1.671043
H	-4.446472	0.719792	2.706813
H	0.280525	-1.610365	0.966762
H	0.768951	3.165553	0.209080
H	1.288980	1.521813	0.008725
H	1.128418	2.044655	2.362089
H	2.124095	3.469427	2.205444
H	1.356455	0.283960	-3.461986
H	3.573522	2.243517	-0.590150
H	2.370649	2.949198	-1.625156
H	4.118733	2.151138	1.720794
H	3.379046	1.643293	3.241237
H	3.757702	4.413140	0.691250
H	4.026221	4.673726	-1.023265
H	2.478613	5.098735	-0.300562
H	3.697967	-2.454946	1.894378
H	1.950031	-2.583765	1.900487

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	1.716144
F2	C19	1.332526
O3	C15	1.196463
O4	C16	1.198371
O5	C28	1.399555
O5	C20	1.345414
O6	C29	1.319056
O6	C26	1.434217
O7	C29	1.198980
N8	C15	1.398847
N8	C17	1.403908
N8	C16	1.395051
C9	H31	1.090902
C9	H30	1.093829
C9	C11	1.530319
C9	C10	1.528901
C10	H32	1.093944
C10	H33	1.090858
C10	C12	1.530169
C11	H35	1.094884
C11	H34	1.092328
C11	C13	1.484209
C12	H37	1.094747
C12	H36	1.092279
C12	C14	1.484281
C13	C15	1.487127
C13	C14	1.332464
C14	C16	1.487198
C17	C19	1.382157
C17	C18	1.387781
C18	H38	1.081486
C18	C20	1.387911
C19	C22	1.379654
C20	C24	1.396957
C21	C23	1.527579
C21	C25	1.525581
C21	H40	1.090281
C21	H39	1.093519
C22	C24	1.382933
C22	H43	1.081109
C23	C26	1.516291
C23	H42	1.094703
C23	H41	1.092025
C25	C27	1.523125
C25	H45	1.093525
C25	H44	1.094048
C26	H47	1.091300
C26	H46	1.090219
C27	H49	1.090470
C27	H50	1.091796
C27	H48	1.091597
C28	C29	1.523518
C28	H51	1.092365
C28	H52	1.094273

Total SCF energy

	Value	Units
Total Energy	-1805.18307264	Eh
Nuclear Repulsion	3127.95232762	Eh
Electronic Energy	-4933.13540026	Eh
One Electron Energy	-8694.00079023	Eh
Two Electron Energy	3760.86538997	Eh
Potential Energy	-3604.20657650	Eh
Kinetic Energy	1799.02350386	Eh
Virial Ratio	2.00342384
Dispersion correction	-0.031758758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.49784	12.38847	-1.10937
y	24.94501	-24.54427	0.40075
z	20.15597	-19.67984	0.47613
μ [Debye]			3.23319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18307264	Eh
Final Single Point Energy	-1805.2148314
Nuclear Repulsion	3127.95232762	Eh
Dispersion correction	-0.031758758	Eh

Report data

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