flumiclorac-pentyl_CONF141_gas

Title:	flumiclorac-pentyl_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364184
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_CONF141_gas
Cl	3.862305	2.161645	0.480205
F	-1.023012	2.592271	-0.628752
O	-2.146606	0.205088	2.703242
O	-1.981524	-0.076628	-1.841019
O	3.009630	-0.326020	1.586505
O	2.827299	-2.087146	-0.365652
O	2.107190	-3.719709	0.992337
N	-1.677987	0.166287	0.439070
C	-6.125502	-1.248642	1.021537
C	-6.243634	-0.590496	-0.353476
C	-5.046486	-0.586107	1.882466
C	-4.945378	-0.707859	-1.154213
C	-3.840213	-0.327716	1.057202
C	-3.793474	-0.392880	-0.272798
C	-2.493341	0.043836	1.568545
C	-2.409578	-0.090008	-0.722189
C	-0.352867	0.628812	0.457504
C	0.660393	-0.126427	1.032500
C	-0.048142	1.859980	-0.091199
C	1.968338	0.336824	1.054476
C	1.740575	-0.699938	-2.715605
C	1.244142	2.342539	-0.087974
C	2.656651	-1.918158	-2.739038
C	2.246446	1.582003	0.484476
C	1.827417	0.126453	-3.992662
C	2.495963	-2.832434	-1.544580
C	0.945528	1.365616	-3.943990
C	2.839694	-1.663522	1.956643
C	2.539811	-2.616174	0.806357
H	-7.084631	-1.211226	1.539864
H	-5.883791	-2.307786	0.893880
H	-7.065386	-1.037949	-0.914318
H	-6.493137	0.467157	-0.228403
H	-5.407347	0.358813	2.301344
H	-4.790961	-1.209802	2.742122
H	-4.828372	-1.718134	-1.559676
H	-4.952821	-0.041525	-2.019702
H	0.392151	-1.083432	1.458988
H	1.991605	-0.064974	-1.862414
H	0.703454	-1.014743	-2.561508
H	3.700673	-1.603330	-2.826266
H	2.446814	-2.520840	-3.628492
H	1.466704	3.305627	-0.525937
H	2.866946	0.421404	-4.167419
H	1.542515	-0.494095	-4.848159
H	1.468148	-3.196765	-1.470063
H	3.151747	-3.703471	-1.617406
H	1.254334	2.033734	-3.138252
H	0.995065	1.929119	-4.876065
H	-0.097074	1.102256	-3.764026
H	2.067330	-1.796601	2.722002
H	3.784453	-1.969996	2.410423

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	1.716684
F2	C19	1.332511
O3	C15	1.197399
O4	C16	1.197994
O5	C20	1.344138
O5	C28	1.398139
O6	C29	1.317621
O6	C26	1.433565
O7	C29	1.199808
N8	C17	1.403642
N8	C15	1.398396
N8	C16	1.396222
C9	H31	1.093849
C9	H30	1.090867
C9	C11	1.531152
C9	C10	1.528977
C10	C12	1.529844
C10	H32	1.090887
C10	H33	1.093858
C11	H35	1.092381
C11	C13	1.484224
C11	H34	1.094785
C12	H36	1.094873
C12	C14	1.484246
C12	H37	1.092304
C13	C14	1.332415
C13	C15	1.487813
C14	C16	1.486221
C17	C18	1.388417
C17	C19	1.381921
C18	H38	1.081529
C18	C20	1.387734
C19	C22	1.379446
C20	C24	1.397396
C21	C25	1.523594
C21	H39	1.092763
C21	C23	1.524403
C21	H40	1.094746
C22	H43	1.081149
C22	C24	1.382291
C23	H41	1.093941
C23	C26	1.512763
C23	H42	1.094708
C25	C27	1.521717
C25	H44	1.094603
C25	H45	1.094589
C26	H46	1.093020
C26	H47	1.092731
C27	H49	1.090300
C27	H48	1.091310
C27	H50	1.090305
C28	C29	1.523363
C28	H52	1.091976
C28	H51	1.095459

Total SCF energy

	Value	Units
Total Energy	-1805.18717548	Eh
Nuclear Repulsion	3118.58403505	Eh
Electronic Energy	-4923.77121053	Eh
One Electron Energy	-8675.10836446	Eh
Two Electron Energy	3751.33715393	Eh
Potential Energy	-3604.20697016	Eh
Kinetic Energy	1799.01979468	Eh
Virial Ratio	2.00342819
Dispersion correction	-0.030651762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26135	19.02238	-1.23897
y	-17.53114	17.09501	-0.43613
z	-22.45911	22.12688	-0.33223
μ [Debye]			3.44377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18717548	Eh
Final Single Point Energy	-1805.21782724
Nuclear Repulsion	3118.58403505	Eh
Dispersion correction	-0.030651762	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License