flumiclorac-pentyl_CONF278_gas

Title:	flumiclorac-pentyl_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364134
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_CONF278_gas
Cl	3.838918	2.173639	-0.118021
F	-1.025025	2.579814	-1.312098
O	-2.065546	-0.371031	-1.894529
O	-2.253448	1.034153	2.435319
O	2.879928	0.049751	1.525924
O	2.760242	-2.195623	0.153427
O	1.693755	-3.278539	1.802039
N	-1.780161	0.450978	0.248414
C	-6.122608	-1.311057	-0.073563
C	-6.377610	-0.214836	0.961587
C	-5.006874	-0.924414	-1.046512
C	-5.145560	0.048735	1.829963
C	-3.877095	-0.326131	-0.292294
C	-3.934635	0.089087	0.972386
C	-2.499277	-0.109517	-0.808956
C	-2.595415	0.596216	1.374635
C	-0.440072	0.862596	0.173516
C	0.542735	0.206594	0.905048
C	-0.085403	1.933788	-0.623528
C	1.868736	0.610310	0.840656
C	2.838821	-1.494323	-2.673310
C	1.228361	2.345811	-0.719132
C	3.158337	-2.872837	-2.097563
C	2.198013	1.683990	0.008577
C	1.354149	-1.222181	-2.883809
C	2.451847	-3.215745	-0.803654
C	1.102424	0.057036	-3.667311
C	2.631421	-1.123808	2.244191
C	2.291707	-2.328930	1.377699
H	-5.846877	-2.236522	0.440030
H	-7.037732	-1.525503	-0.627291
H	-6.657972	0.709000	0.447261
H	-7.223939	-0.484676	1.594823
H	-4.664531	-1.788943	-1.619411
H	-5.368850	-0.203716	-1.787028
H	-5.247438	0.983579	2.385746
H	-5.027885	-0.733356	2.587060
H	0.232559	-0.622401	1.526399
H	3.359522	-1.406322	-3.631726
H	3.263564	-0.715719	-2.033670
H	4.238038	-2.968855	-1.956102
H	2.877284	-3.645388	-2.820076
H	1.492041	3.178203	-1.356536
H	0.892356	-2.064854	-3.408909
H	0.843757	-1.150155	-1.920117
H	1.368493	-3.263289	-0.938447
H	2.778037	-4.188278	-0.428068
H	0.036890	0.269070	-3.739580
H	1.577694	0.911630	-3.183241
H	1.504763	-0.011134	-4.679699
H	1.843751	-1.002569	2.995158
H	3.553921	-1.343362	2.786146

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	1.717077
F2	C19	1.332054
O3	C15	1.197907
O4	C16	1.197406
O5	C28	1.398179
O5	C20	1.343997
O6	C26	1.432397
O6	C29	1.317626
O7	C29	1.199737
N8	C15	1.396178
N8	C17	1.403879
N8	C16	1.397894
C9	H30	1.093751
C9	C10	1.529138
C9	C11	1.530028
C9	H31	1.090896
C10	H33	1.090905
C10	C12	1.530194
C10	H32	1.093895
C11	C13	1.484314
C11	H34	1.092164
C11	H35	1.094896
C12	C14	1.484387
C12	H36	1.092340
C12	H37	1.094856
C13	C15	1.487361
C13	C14	1.332341
C14	C16	1.487446
C17	C18	1.389744
C17	C19	1.381493
C18	H38	1.081443
C18	C20	1.387592
C19	C22	1.380174
C20	C24	1.397701
C21	C25	1.524015
C21	C23	1.527703
C21	H39	1.094274
C21	H40	1.093513
C22	H43	1.081058
C22	C24	1.381229
C23	C26	1.513577
C23	H41	1.093154
C23	H42	1.094464
C25	H44	1.095025
C25	C27	1.521064
C25	H45	1.092882
C26	H47	1.092376
C26	H46	1.092742
C27	H50	1.091537
C27	H49	1.091117
C27	H48	1.088827
C28	H51	1.095023
C28	C29	1.522673
C28	H52	1.092211

Total SCF energy

	Value	Units
Total Energy	-1805.18621072	Eh
Nuclear Repulsion	3125.99710363	Eh
Electronic Energy	-4931.18331435	Eh
One Electron Energy	-8689.94597424	Eh
Two Electron Energy	3758.76265989	Eh
Potential Energy	-3604.20781344	Eh
Kinetic Energy	1799.02160272	Eh
Virial Ratio	2.00342664
Dispersion correction	-0.031425190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.00215	16.92054	-1.08161
y	-25.04909	24.45994	-0.58915
z	-14.86525	14.69168	-0.17356
μ [Debye]			3.16155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18621072	Eh
Final Single Point Energy	-1805.21763591
Nuclear Repulsion	3125.99710363	Eh
Dispersion correction	-0.031425190	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License