flumiclorac-pentyl_CONF355_gas

Title:	flumiclorac-pentyl_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364107
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_CONF355_gas
Cl	4.029469	1.460037	2.353217
F	-0.719283	0.021863	3.158881
O	-1.164083	-1.046142	-0.972635
O	-2.635966	2.121413	1.952426
O	3.041369	1.959939	-0.277825
O	2.691354	-0.264643	-1.647050
O	2.030627	0.809745	-3.502272
N	-1.525395	0.612170	0.598890
C	-5.712287	-0.948814	-0.857301
C	-6.081520	0.497615	-0.527107
C	-4.257571	-1.076390	-1.315290
C	-5.238111	1.050967	0.623057
C	-3.387646	-0.258014	-0.433640
C	-3.819048	0.666189	0.423853
C	-1.904330	-0.332599	-0.354571
C	-2.648885	1.258723	1.124023
C	-0.206235	0.837735	1.020466
C	0.736064	1.344827	0.136209
C	0.175189	0.533735	2.313837
C	2.056910	1.518602	0.522636
C	1.630109	-3.846691	-1.293342
C	1.471168	0.742559	2.738600
C	2.227603	-2.486344	-0.947304
C	2.406386	1.226790	1.843091
C	2.382998	-4.624604	-2.367829
C	2.227230	-1.535443	-2.125093
C	1.831980	-6.030348	-2.559228
C	2.798809	2.093278	-1.648861
C	2.457938	0.801645	-2.381510
H	-5.864737	-1.571166	0.029264
H	-6.377785	-1.340105	-1.627984
H	-5.930934	1.119967	-1.413916
H	-7.140662	0.567285	-0.275447
H	-3.932276	-2.119097	-1.308427
H	-4.144483	-0.738266	-2.350468
H	-5.329582	2.136972	0.694960
H	-5.586453	0.661051	1.585020
H	0.404506	1.585476	-0.864796
H	0.586377	-3.715648	-1.596556
H	1.600659	-4.447113	-0.379612
H	3.246745	-2.611093	-0.570480
H	1.642100	-2.036121	-0.142412
H	1.754509	0.510418	3.755612
H	2.339094	-4.091966	-3.321964
H	3.443159	-4.679189	-2.101338
H	2.882712	-1.873036	-2.930708
H	1.219362	-1.429806	-2.531934
H	1.907935	-6.612958	-1.639737
H	0.779151	-6.005885	-2.844945
H	2.371250	-6.570453	-3.337496
H	3.718875	2.496077	-2.076498
H	2.009000	2.821212	-1.867217

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	1.717274
F2	C19	1.332739
O3	C15	1.199630
O4	C16	1.196099
O5	C20	1.343382
O5	C28	1.398697
O6	C26	1.434876
O6	C29	1.315631
O7	C29	1.199486
N8	C16	1.398580
N8	C17	1.403135
N8	C15	1.394729
C9	C10	1.528894
C9	H30	1.093874
C9	C11	1.530434
C9	H31	1.090848
C10	C12	1.529841
C10	H33	1.090857
C10	H32	1.093814
C11	H34	1.092292
C11	H35	1.094856
C11	C13	1.484525
C12	H36	1.092220
C12	H37	1.094874
C12	C14	1.483737
C13	C15	1.487293
C13	C14	1.332499
C14	C16	1.486814
C17	C19	1.382284
C17	C18	1.388157
C18	H38	1.081598
C18	C20	1.387140
C19	C22	1.379707
C20	C24	1.396742
C21	H40	1.093744
C21	C23	1.525544
C21	C25	1.525291
C21	H39	1.094755
C22	H43	1.080965
C22	C24	1.382407
C23	C26	1.513737
C23	H42	1.092413
C23	H41	1.093713
C25	H45	1.094504
C25	C27	1.521963
C25	H44	1.093620
C26	H47	1.092006
C26	H46	1.092081
C27	H48	1.091177
C27	H50	1.090058
C27	H49	1.091184
C28	H51	1.091624
C28	H52	1.096068
C28	C29	1.523576

Total SCF energy

	Value	Units
Total Energy	-1805.18563278	Eh
Nuclear Repulsion	3047.92925726	Eh
Electronic Energy	-4853.11489003	Eh
One Electron Energy	-8533.78939930	Eh
Two Electron Energy	3680.67450926	Eh
Potential Energy	-3604.21265414	Eh
Kinetic Energy	1799.02702136	Eh
Virial Ratio	2.00342330
Dispersion correction	-0.027845406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.40860	18.08534	-1.32326
y	-36.46432	35.82888	-0.63544
z	-30.69605	30.24620	-0.44985
μ [Debye]			3.90243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18563278	Eh
Final Single Point Energy	-1805.21347818
Nuclear Repulsion	3047.92925726	Eh
Dispersion correction	-0.027845406	Eh

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