flumiclorac-pentyl_CONF334_gas

Title:	flumiclorac-pentyl_CONF334_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364112
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_CONF334_gas
Cl	3.432127	2.007738	-1.931436
F	-1.113523	3.061776	-0.057908
O	-3.282260	1.408983	-1.886670
O	-1.409659	-0.690781	1.695917
O	2.356413	-0.638127	-2.057323
O	2.459495	-1.829255	0.299497
O	1.275098	-3.593876	-0.415952
N	-1.986471	0.457804	-0.226224
C	-6.501896	-0.128134	0.939194
C	-5.907233	-1.365111	1.613443
C	-5.720182	0.271925	-0.313942
C	-4.467905	-1.128452	2.076736
C	-4.264267	0.197438	-0.034508
C	-3.715723	-0.413589	1.014885
C	-3.182625	0.786815	-0.869402
C	-2.237190	-0.270097	0.937635
C	-0.707874	0.834554	-0.666249
C	0.160048	-0.116803	-1.185222
C	-0.288849	2.146898	-0.566055
C	1.447773	0.224898	-1.571807
C	4.600711	-1.329090	2.266984
C	0.976352	2.521322	-0.972421
C	3.098827	-1.216011	2.507320
C	1.841634	1.561132	-1.462769
C	5.435977	-0.411300	3.155790
C	2.275419	-2.177109	1.679512
C	5.225510	1.071990	2.879652
C	2.063112	-2.005624	-2.015711
C	1.874884	-2.574154	-0.614344
H	-7.546392	-0.307722	0.680507
H	-6.496163	0.706326	1.646203
H	-6.523822	-1.663119	2.462664
H	-5.923856	-2.202505	0.909938
H	-5.961097	-0.392320	-1.150425
H	-5.992308	1.275871	-0.647000
H	-4.447916	-0.533661	2.995838
H	-3.973213	-2.070278	2.324537
H	-0.206959	-1.130935	-1.267608
H	4.824843	-1.112068	1.218964
H	4.908034	-2.366305	2.436875
H	2.747499	-0.198005	2.321715
H	2.879576	-1.426461	3.558909
H	1.291298	3.552111	-0.889745
H	5.221551	-0.624711	4.207670
H	6.492028	-0.653369	3.011363
H	2.587978	-3.211389	1.845054
H	1.213871	-2.098560	1.925137
H	4.208285	1.392617	3.106291
H	5.897231	1.684146	3.481761
H	5.415663	1.307420	1.830910
H	2.915695	-2.507902	-2.477797
H	1.181251	-2.265237	-2.610971

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	1.717199
F2	C19	1.332405
O3	C15	1.196601
O4	C16	1.198655
O5	C20	1.343936
O5	C28	1.399216
O6	C26	1.435036
O6	C29	1.315960
O7	C29	1.199556
N8	C17	1.403700
N8	C15	1.397394
N8	C16	1.395445
C9	H31	1.093718
C9	C11	1.530188
C9	H30	1.090937
C9	C10	1.529166
C10	C12	1.530462
C10	H32	1.090948
C10	H33	1.093812
C11	C13	1.484359
C11	H35	1.092194
C11	H34	1.094973
C12	C14	1.484700
C12	H36	1.094954
C12	H37	1.092319
C13	C15	1.488073
C13	C14	1.332471
C14	C16	1.487487
C17	C19	1.381256
C17	C18	1.388417
C18	H38	1.081640
C18	C20	1.387243
C19	C22	1.380601
C20	C24	1.397332
C21	C23	1.525190
C21	H40	1.095046
C21	H39	1.093471
C21	C25	1.526428
C22	C24	1.382432
C22	H43	1.080996
C23	C26	1.512275
C23	H42	1.094623
C23	H41	1.092802
C25	H45	1.093023
C25	C27	1.523384
C25	H44	1.094520
C26	H47	1.092422
C26	H46	1.093084
C27	H49	1.090174
C27	H48	1.090373
C27	H50	1.091533
C28	C29	1.523970
C28	H51	1.092110
C28	H52	1.095177

Total SCF energy

	Value	Units
Total Energy	-1805.18616139	Eh
Nuclear Repulsion	3036.47039930	Eh
Electronic Energy	-4841.65656069	Eh
One Electron Energy	-8510.94208143	Eh
Two Electron Energy	3669.28552074	Eh
Potential Energy	-3604.20231387	Eh
Kinetic Energy	1799.01615248	Eh
Virial Ratio	2.00342966
Dispersion correction	-0.027137917	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.68158	-1.55507	-0.87349
y	-19.21851	18.74867	-0.46984
z	30.41708	-29.63434	0.78273
μ [Debye]			3.21154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18616139	Eh
Final Single Point Energy	-1805.21329931
Nuclear Repulsion	3036.4703993	Eh
Dispersion correction	-0.027137917	Eh

Report data

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