flumiclorac-pentyl_CONF65_gas

Title:	flumiclorac-pentyl_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364067
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_CONF65_gas
Cl	3.870323	1.163860	-2.364921
F	-0.938173	2.431865	-1.642700
O	-2.701258	-0.334952	-2.591859
O	-1.285695	0.322097	1.686850
O	2.975751	-1.350654	-1.361071
O	3.208282	-1.598166	1.289164
O	1.952815	-3.462189	1.285637
N	-1.616344	0.001465	-0.579785
C	-6.106025	-0.997955	0.361932
C	-5.809098	-0.077384	1.546193
C	-5.293505	-0.615308	-0.877130
C	-4.341604	-0.149905	1.972795
C	-3.891097	-0.332758	-0.481855
C	-3.473830	-0.139739	0.768729
C	-2.724280	-0.231544	-1.400036
C	-2.006262	0.095791	0.755590
C	-0.315063	0.254137	-1.045494
C	0.666155	-0.726879	-0.972390
C	0.005161	1.494652	-1.560261
C	1.964502	-0.466773	-1.387800
C	2.104260	0.865557	3.072511
C	1.288228	1.781159	-1.981083
C	1.936053	-0.647611	3.171446
C	2.261537	0.805859	-1.885469
C	2.254719	1.427682	1.664655
C	3.130160	-1.471055	2.717582
C	2.320143	2.947715	1.658908
C	2.752177	-2.607870	-0.792217
C	2.568838	-2.601592	0.719638
H	-5.872435	-2.029918	0.639688
H	-7.170942	-0.974717	0.126563
H	-6.052118	0.953025	1.271532
H	-6.451523	-0.332722	2.390120
H	-5.323866	-1.406979	-1.628994
H	-5.717256	0.269729	-1.362582
H	-4.080924	0.679389	2.634180
H	-4.148469	-1.059951	2.550135
H	0.379042	-1.689029	-0.570182
H	2.963266	1.170538	3.681793
H	1.228863	1.328112	3.537185
H	1.036487	-0.965620	2.638840
H	1.760440	-0.904925	4.220035
H	1.528523	2.760174	-2.371463
H	3.149392	1.027623	1.181953
H	1.405017	1.100214	1.063189
H	4.065501	-0.988478	3.004941
H	3.108692	-2.464121	3.168111
H	1.412894	3.385215	2.078895
H	3.164478	3.314022	2.246348
H	2.434148	3.334590	0.645686
H	3.642774	-3.199052	-1.017726
H	1.901849	-3.129711	-1.242500

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	1.716459
F2	C19	1.332308
O3	C15	1.196522
O4	C16	1.199031
O5	C20	1.343348
O5	C28	1.397917
O6	C26	1.436189
O6	C29	1.319133
O7	C29	1.200194
N8	C16	1.394331
N8	C17	1.405013
N8	C15	1.398080
C9	H30	1.093920
C9	H31	1.090865
C9	C11	1.530321
C9	C10	1.529082
C10	C12	1.529963
C10	H32	1.093728
C10	H33	1.090926
C11	C13	1.484192
C11	H34	1.092229
C11	H35	1.094769
C12	C14	1.484220
C12	H36	1.092297
C12	H37	1.094900
C13	C15	1.488208
C13	C14	1.332415
C14	C16	1.486406
C17	C19	1.380727
C17	C18	1.389433
C18	H38	1.081637
C18	C20	1.387777
C19	C22	1.380376
C20	C24	1.398391
C21	C25	1.523378
C21	H39	1.096417
C21	C23	1.525700
C21	H40	1.093709
C22	H43	1.081022
C22	C24	1.381189
C23	H42	1.093887
C23	C26	1.519850
C23	H41	1.092711
C25	C27	1.521451
C25	H45	1.091325
C25	H44	1.092469
C26	H47	1.090696
C26	H46	1.091017
C27	H49	1.091865
C27	H48	1.091282
C27	H50	1.090545
C28	H51	1.092480
C28	H52	1.094591
C28	C29	1.522944

Total SCF energy

	Value	Units
Total Energy	-1805.18457963	Eh
Nuclear Repulsion	3135.87088720	Eh
Electronic Energy	-4941.05546683	Eh
One Electron Energy	-8709.80091014	Eh
Two Electron Energy	3768.74544331	Eh
Potential Energy	-3604.20863631	Eh
Kinetic Energy	1799.02405668	Eh
Virial Ratio	2.00342437
Dispersion correction	-0.031939963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23240	15.21362	-1.01878
y	-2.28681	2.04678	-0.24003
z	32.56304	-31.76809	0.79496
μ [Debye]			3.34078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18457963	Eh
Final Single Point Energy	-1805.21651959
Nuclear Repulsion	3135.8708872	Eh
Dispersion correction	-0.031939963	Eh

Report data

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