flumiclorac-pentyl_CONF155_gas

Title:	flumiclorac-pentyl_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364174
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_CONF155_gas
Cl	4.062211	0.050834	-2.832337
F	-0.680398	1.709824	-2.659971
O	-2.205539	-2.108367	-1.932984
O	-1.475335	1.642994	0.542082
O	3.061064	-1.886501	-0.988786
O	3.193316	-0.795870	1.418378
O	2.023551	-2.476977	2.344030
N	-1.476085	-0.202502	-0.847510
C	-5.849801	-1.120455	0.602830
C	-5.849070	0.400561	0.761165
C	-4.939780	-1.577085	-0.539361
C	-4.456949	0.937970	1.099930
C	-3.661572	-0.824551	-0.486186
C	-3.447394	0.273496	0.237697
C	-2.408843	-1.178785	-1.206519
C	-2.039706	0.711794	0.042041
C	-0.155777	-0.144226	-1.321682
C	0.785081	-1.069867	-0.889702
C	0.220769	0.828074	-2.228022
C	2.092897	-1.026418	-1.349401
C	1.619148	1.881544	3.569175
C	1.517448	0.898718	-2.696906
C	1.768726	0.926230	2.389531
C	2.446250	-0.026672	-2.259445
C	0.441492	2.844151	3.440872
C	3.006033	0.064431	2.549092
C	0.600202	3.863055	2.321300
C	2.830913	-2.720210	0.110638
C	2.618352	-1.983219	1.426571
H	-5.512347	-1.580437	1.536100
H	-6.865507	-1.479197	0.430368
H	-6.194237	0.860822	-0.169103
H	-6.558169	0.697667	1.535111
H	-4.749955	-2.651424	-0.487499
H	-5.418492	-1.408801	-1.509544
H	-4.410108	2.021924	0.974278
H	-4.213880	0.751484	2.151144
H	0.458204	-1.821361	-0.183964
H	2.540712	2.462142	3.692403
H	1.506911	1.296714	4.487392
H	1.835564	1.478260	1.449659
H	0.878532	0.295469	2.319405
H	1.799797	1.668746	-3.400944
H	-0.479764	2.276228	3.286534
H	0.320369	3.370435	4.391305
H	3.902434	0.684367	2.579702
H	2.965535	-0.521095	3.469516
H	1.522829	4.435212	2.437829
H	0.615959	3.390989	1.340180
H	-0.227999	4.571557	2.318379
H	3.724418	-3.340841	0.207467
H	1.987316	-3.400750	-0.043657

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	1.716258
F2	C19	1.332728
O3	C15	1.197166
O4	C16	1.198202
O5	C28	1.398847
O5	C20	1.344297
O6	C26	1.433076
O6	C29	1.319261
O7	C29	1.199715
N8	C17	1.404083
N8	C15	1.397159
N8	C16	1.394599
C9	H30	1.093824
C9	C10	1.529235
C9	H31	1.090916
C9	C11	1.530114
C10	H33	1.090911
C10	C12	1.530219
C10	H32	1.093791
C11	H34	1.092212
C11	H35	1.094870
C11	C13	1.484234
C12	H37	1.094948
C12	H36	1.092217
C12	C14	1.484646
C13	C14	1.332511
C13	C15	1.487848
C14	C16	1.487270
C17	C19	1.381523
C17	C18	1.388752
C18	H38	1.081507
C18	C20	1.386937
C19	C22	1.380659
C20	C24	1.397330
C21	C23	1.525306
C21	H39	1.096157
C21	H40	1.094416
C21	C25	1.526417
C22	H43	1.080895
C22	C24	1.382169
C23	C26	1.516274
C23	H41	1.092046
C23	H42	1.093262
C25	H45	1.093146
C25	H44	1.093192
C25	C27	1.522102
C26	H46	1.090318
C26	H47	1.091632
C27	H49	1.088894
C27	H48	1.091871
C27	H50	1.089908
C28	C29	1.523160
C28	H51	1.092204
C28	H52	1.094805

Total SCF energy

	Value	Units
Total Energy	-1805.18528067	Eh
Nuclear Repulsion	3088.04760089	Eh
Electronic Energy	-4893.23288156	Eh
One Electron Energy	-8614.05166228	Eh
Two Electron Energy	3720.81878072	Eh
Potential Energy	-3604.20936125	Eh
Kinetic Energy	1799.02408058	Eh
Virial Ratio	2.00342475
Dispersion correction	-0.028895248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.46223	23.31548	-1.14676
y	12.40581	-12.25850	0.14731
z	38.92616	-38.20120	0.72495
μ [Debye]			3.46870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18528067	Eh
Final Single Point Energy	-1805.21417592
Nuclear Repulsion	3088.04760089	Eh
Dispersion correction	-0.028895248	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License