flumiclorac-pentyl_CONF160_gas

Title:	flumiclorac-pentyl_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364170
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_CONF160_gas
Cl	3.999876	2.118567	0.461424
F	-0.712448	2.305210	-1.284481
O	-2.517706	2.141493	1.712589
O	-1.538056	-1.379312	-0.999197
O	2.868805	0.126306	2.200194
O	3.401159	-1.519310	0.221440
O	2.349782	-3.233606	1.227337
N	-1.639132	0.420622	0.445931
C	-6.322401	0.208785	0.142847
C	-5.993006	-1.271481	-0.053256
C	-5.299778	0.903824	1.044401
C	-4.638755	-1.469689	-0.738185
C	-3.931033	0.488581	0.648118
C	-3.641931	-0.544984	-0.142086
C	-2.665065	1.164253	1.038087
C	-2.167463	-0.610291	-0.329054
C	-0.287641	0.804530	0.457693
C	0.614350	0.239492	1.346809
C	0.153270	1.778315	-0.418434
C	1.944188	0.635133	1.360160
C	1.960050	-2.147152	-3.211305
C	1.464940	2.204436	-0.417509
C	2.011250	-1.673495	-1.763102
C	2.357278	1.626523	0.468744
C	0.657947	-1.792373	-3.924801
C	3.299692	-2.098381	-1.085716
C	0.408382	-0.295846	-4.051252
C	2.802000	-1.247682	2.477383
C	2.809802	-2.126878	1.233863
H	-6.339503	0.707258	-0.830551
H	-7.322241	0.318452	0.565155
H	-5.979270	-1.769745	0.920554
H	-6.776364	-1.756649	-0.637224
H	-5.396401	1.990307	0.988529
H	-5.468320	0.645521	2.094946
H	-4.298949	-2.503972	-0.649184
H	-4.713909	-1.275449	-1.812923
H	0.250585	-0.512689	2.034149
H	2.092953	-3.233247	-3.241107
H	2.804036	-1.722994	-3.767175
H	1.151426	-2.070845	-1.218834
H	1.935248	-0.583974	-1.718639
H	1.791824	2.967251	-1.110188
H	0.677099	-2.239216	-4.922209
H	-0.179905	-2.253996	-3.397021
H	3.382602	-3.185522	-1.029704
H	4.165926	-1.716666	-1.626687
H	1.244834	0.208843	-4.539098
H	-0.484806	-0.097630	-4.644044
H	0.256184	0.174005	-3.079929
H	1.930977	-1.521065	3.080910
H	3.684975	-1.478356	3.077688

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	1.714727
F2	C19	1.333088
O3	C15	1.196522
O4	C16	1.198598
O5	C28	1.403260
O5	C20	1.348881
O6	C29	1.320546
O6	C26	1.433274
O7	C29	1.198544
N8	C17	1.405009
N8	C15	1.398633
N8	C16	1.393742
C9	H31	1.090895
C9	H30	1.093742
C9	C11	1.530241
C9	C10	1.529099
C10	H33	1.090897
C10	H32	1.093966
C10	C12	1.530493
C11	C13	1.484227
C11	H34	1.092201
C11	H35	1.094884
C12	H36	1.092305
C12	H37	1.094732
C12	C14	1.484612
C13	C15	1.487038
C13	C14	1.332764
C14	C16	1.487709
C17	C19	1.382121
C17	C18	1.386861
C18	C20	1.387508
C18	H38	1.081914
C19	C22	1.379151
C20	C24	1.395751
C21	C23	1.524554
C21	C25	1.526570
C21	H40	1.095999
C21	H39	1.094602
C22	C24	1.384086
C22	H43	1.080992
C23	H41	1.092434
C23	C26	1.516398
C23	H42	1.093073
C25	C27	1.522454
C25	H44	1.093096
C25	H45	1.092540
C26	H47	1.090283
C26	H46	1.091736
C27	H48	1.091951
C27	H49	1.090173
C27	H50	1.089675
C28	H51	1.094378
C28	H52	1.092347
C28	C29	1.522954

Total SCF energy

	Value	Units
Total Energy	-1805.18247583	Eh
Nuclear Repulsion	3127.69573295	Eh
Electronic Energy	-4932.87820878	Eh
One Electron Energy	-8693.45488389	Eh
Two Electron Energy	3760.57667510	Eh
Potential Energy	-3604.21214687	Eh
Kinetic Energy	1799.02967104	Eh
Virial Ratio	2.00342007
Dispersion correction	-0.031173233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.12142	22.85415	-1.26727
y	-23.69772	23.30701	-0.39072
z	-21.93625	21.68232	-0.25392
μ [Debye]			3.43200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18247583	Eh
Final Single Point Energy	-1805.21364906
Nuclear Repulsion	3127.69573295	Eh
Dispersion correction	-0.031173233	Eh

Report data

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