flumiclorac-pentyl_CONF35_gas

Title:	flumiclorac-pentyl_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364108
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_CONF35_gas
Cl	4.083316	2.569260	1.971543
F	-0.753111	3.320516	0.820222
O	-1.934296	-0.502709	2.481117
O	-1.343375	1.459587	-1.584581
O	3.324091	-0.171628	1.765465
O	3.071632	-1.322351	-0.610270
O	2.419136	-3.282124	0.271790
N	-1.302048	0.645956	0.577341
C	-5.380552	-1.485626	-0.314205
C	-5.544392	-0.274621	-1.233341
C	-4.566481	-1.142755	0.935234
C	-4.197885	0.237657	-1.749035
C	-3.373950	-0.352683	0.539150
C	-3.208732	0.238603	-0.643669
C	-2.161806	-0.117426	1.370147
C	-1.868606	0.879488	-0.677026
C	-0.027772	1.096122	0.954082
C	0.993074	0.191425	1.213133
C	0.231735	2.450311	1.038338
C	2.271648	0.629011	1.524847
C	0.765391	-1.794128	-3.574208
C	1.494450	2.914102	1.346381
C	1.175765	-1.461644	-2.143968
C	2.507268	2.005357	1.588254
C	-0.708820	-1.526777	-3.866680
C	2.659202	-1.703437	-1.928752
C	-1.663451	-2.391947	-3.053659
C	3.141214	-1.557351	1.744009
C	2.828937	-2.159508	0.380749
H	-6.358388	-1.872398	-0.024132
H	-4.876457	-2.288733	-0.860074
H	-6.190021	-0.526402	-2.075780
H	-6.048166	0.526984	-0.685688
H	-5.167970	-0.565387	1.644891
H	-4.263286	-2.045489	1.470090
H	-3.825437	-0.391715	-2.563438
H	-4.292983	1.240301	-2.172174
H	0.751328	-0.860588	1.154888
H	0.989220	-2.845489	-3.785180
H	1.374088	-1.207848	-4.269302
H	0.604057	-2.075458	-1.443756
H	0.940561	-0.415795	-1.927393
H	1.685221	3.976706	1.401566
H	-0.928712	-0.470387	-3.690844
H	-0.887651	-1.702584	-4.930192
H	2.919018	-2.746743	-2.119815
H	3.251780	-1.076789	-2.595036
H	-2.693547	-2.259676	-3.387275
H	-1.424669	-3.452182	-3.155359
H	-1.635112	-2.150620	-1.990050
H	2.361010	-1.884638	2.440432
H	4.080007	-1.989197	2.096442

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	1.717214
F2	C19	1.332199
O3	C15	1.197689
O4	C16	1.198348
O5	C20	1.344082
O5	C28	1.397903
O6	C29	1.319792
O6	C26	1.433081
O7	C29	1.200032
N8	C16	1.396052
N8	C15	1.396595
N8	C17	1.402983
C9	H31	1.094105
C9	C11	1.530154
C9	H30	1.090825
C9	C10	1.529113
C10	C12	1.530180
C10	H33	1.093747
C10	H32	1.090841
C11	H35	1.092212
C11	H34	1.094877
C11	C13	1.484327
C12	H36	1.094568
C12	H37	1.092422
C12	C14	1.483327
C13	C15	1.488353
C13	C14	1.332658
C14	C16	1.485861
C17	C19	1.381402
C17	C18	1.388420
C18	H38	1.081002
C18	C20	1.386866
C19	C22	1.380015
C20	C24	1.397807
C21	C25	1.526537
C21	H40	1.094254
C21	C23	1.524644
C21	H39	1.095431
C22	C24	1.382071
C22	H43	1.081002
C23	C26	1.518344
C23	H41	1.092664
C23	H42	1.093630
C25	H44	1.093266
C25	H45	1.092679
C25	C27	1.523431
C26	H46	1.092015
C26	H47	1.089849
C27	H50	1.091011
C27	H48	1.090822
C27	H49	1.091539
C28	C29	1.522691
C28	H52	1.091802
C28	H51	1.095828

Total SCF energy

	Value	Units
Total Energy	-1805.18527521	Eh
Nuclear Repulsion	3126.79112643	Eh
Electronic Energy	-4931.97640163	Eh
One Electron Energy	-8691.15789937	Eh
Two Electron Energy	3759.18149773	Eh
Potential Energy	-3604.20770834	Eh
Kinetic Energy	1799.02243314	Eh
Virial Ratio	2.00342566
Dispersion correction	-0.031379226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.29114	31.09271	-1.19843
y	-32.48378	31.96533	-0.51846
z	-33.82113	32.94187	-0.87926
μ [Debye]			4.00131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18527521	Eh
Final Single Point Energy	-1805.21665443
Nuclear Repulsion	3126.79112643	Eh
Dispersion correction	-0.031379226	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License