flumiclorac-pentyl_CONF7_gas

Title:	flumiclorac-pentyl_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364063
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_CONF7_gas
Cl	3.979055	-0.257114	-2.314683
F	-0.840885	1.146176	-2.559959
O	-2.630203	-1.297335	-2.355264
O	-1.357304	0.438078	1.661768
O	3.034825	-1.785420	-0.096491
O	2.715372	-0.271897	2.044589
O	1.888127	-1.961352	3.266529
N	-1.609021	-0.443670	-0.463125
C	-6.207565	-0.871849	0.418453
C	-5.887201	0.311654	1.332057
C	-5.305707	-0.899812	-0.817307
C	-4.453758	0.252013	1.863844
C	-3.905622	-0.614230	-0.417160
C	-3.531004	-0.117438	0.760974
C	-2.695432	-0.845280	-1.249829
C	-2.050288	0.018520	0.777321
C	-0.277119	-0.414933	-0.904813
C	0.698078	-1.172058	-0.268742
C	0.082365	0.386976	-1.971821
C	2.023314	-1.118179	-0.677382
C	1.801907	2.342452	1.072684
C	1.383511	0.422532	-2.429249
C	2.530109	2.081945	2.385519
C	2.348825	-0.323391	-1.779501
C	1.952382	3.776464	0.582376
C	2.257116	0.716865	2.978183
C	1.263200	4.004288	-0.754950
C	2.800922	-2.439967	1.116821
C	2.405214	-1.530704	2.273564
H	-6.080383	-1.804062	0.976406
H	-7.253678	-0.835629	0.111057
H	-6.024390	1.243863	0.776517
H	-6.589287	0.342081	2.166447
H	-5.365537	-1.862826	-1.329379
H	-5.628030	-0.154791	-1.552208
H	-4.156361	1.206476	2.303884
H	-4.368008	-0.484344	2.669781
H	0.386900	-1.796137	0.557885
H	0.739944	2.110700	1.194836
H	2.173775	1.660180	0.304214
H	2.215824	2.817063	3.133402
H	3.607251	2.223527	2.255979
H	1.645784	1.046131	-3.272500
H	1.541655	4.463000	1.329386
H	3.013992	4.027164	0.494466
H	2.777216	0.585910	3.930241
H	1.188054	0.576900	3.154520
H	1.339212	5.043134	-1.076835
H	1.707225	3.383621	-1.534900
H	0.202996	3.750753	-0.702444
H	3.740186	-2.933174	1.375569
H	2.045098	-3.228600	1.031252

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	1.717109
F2	C19	1.332172
O3	C15	1.196075
O4	C16	1.199376
O5	C28	1.398309
O5	C20	1.343800
O6	C26	1.435008
O6	C29	1.316519
O7	C29	1.199507
N8	C17	1.403523
N8	C15	1.400172
N8	C16	1.395365
C9	H31	1.090943
C9	H30	1.093850
C9	C11	1.530109
C9	C10	1.529047
C10	C12	1.530070
C10	H33	1.090897
C10	H32	1.093828
C11	H35	1.095001
C11	C13	1.483884
C11	H34	1.092334
C12	H36	1.092282
C12	C14	1.484686
C12	H37	1.095038
C13	C15	1.487038
C13	C14	1.332344
C14	C16	1.487035
C17	C18	1.388825
C17	C19	1.382314
C18	H38	1.081489
C18	C20	1.387854
C19	C22	1.379669
C20	C24	1.397251
C21	C25	1.522969
C21	C23	1.523705
C21	H40	1.092853
C21	H39	1.093799
C22	C24	1.382174
C22	H43	1.081081
C23	C26	1.513017
C23	H41	1.094761
C23	H42	1.094103
C25	H44	1.094556
C25	H45	1.094347
C25	C27	1.521616
C26	H47	1.092510
C26	H46	1.092734
C27	H49	1.091196
C27	H48	1.090224
C27	H50	1.091361
C28	H51	1.091980
C28	C29	1.523614
C28	H52	1.095689

Total SCF energy

	Value	Units
Total Energy	-1805.18740184	Eh
Nuclear Repulsion	3133.75986390	Eh
Electronic Energy	-4938.94726574	Eh
One Electron Energy	-8705.52209601	Eh
Two Electron Energy	3766.57483027	Eh
Potential Energy	-3604.20807614	Eh
Kinetic Energy	1799.02067430	Eh
Virial Ratio	2.00342782
Dispersion correction	-0.031180356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.15580	18.89067	-1.26513
y	19.37791	-19.06340	0.31452
z	22.47452	-21.86886	0.60565
μ [Debye]			3.65373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18740184	Eh
Final Single Point Energy	-1805.2185822
Nuclear Repulsion	3133.7598639	Eh
Dispersion correction	-0.031180356	Eh

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