flumiclorac-pentyl_CONF282_gas

Title:	flumiclorac-pentyl_CONF282_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364132
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_CONF282_gas
Cl	4.285632	2.568834	-1.153348
F	-0.533328	3.294287	0.070750
O	-1.854467	0.367772	-2.773752
O	-1.429386	0.805396	1.738739
O	3.343946	-0.047279	-1.803532
O	3.180471	-1.476564	0.401338
O	2.366425	-3.276060	-0.668731
N	-1.275071	0.724071	-0.564305
C	-5.585121	-1.146893	-0.655315
C	-5.697128	-0.328006	0.631179
C	-4.633125	-0.500587	-1.664371
C	-4.351200	-0.203308	1.348103
C	-3.413239	-0.027122	-0.963302
C	-3.287828	0.097954	0.357366
C	-2.131094	0.365338	-1.608751
C	-1.916542	0.583501	0.666648
C	0.048314	1.164722	-0.721744
C	1.023184	0.302813	-1.207270
C	0.397992	2.458746	-0.386328
C	2.338129	0.720326	-1.350081
C	1.108725	-2.137897	3.495904
C	1.699129	2.899832	-0.516811
C	1.410356	-1.687263	2.069942
C	2.661763	2.032927	-0.997624
C	-0.296015	-1.774766	3.969794
C	2.847338	-1.995834	1.694570
C	-1.408426	-2.480730	3.207755
C	3.127853	-1.419913	-1.956353
C	2.835595	-2.171966	-0.664720
H	-5.224108	-2.150590	-0.413527
H	-6.570173	-1.273200	-1.106700
H	-6.069751	0.671954	0.391754
H	-6.431311	-0.779333	1.299906
H	-4.366487	-1.200473	-2.459200
H	-5.113198	0.346122	-2.165370
H	-4.383511	0.571047	2.117548
H	-4.101417	-1.131530	1.872683
H	0.719284	-0.703099	-1.463515
H	1.836464	-1.683703	4.176131
H	1.252618	-3.220850	3.577980
H	1.227775	-0.613274	1.974772
H	0.738191	-2.188644	1.369806
H	1.959150	3.913582	-0.246441
H	-0.379804	-2.022202	5.031067
H	-0.435542	-0.693946	3.895173
H	3.538148	-1.498823	2.375662
H	3.042973	-3.069450	1.733765
H	-1.408870	-2.217054	2.150106
H	-1.311891	-3.565640	3.276770
H	-2.385675	-2.210262	3.608716
H	4.049494	-1.822728	-2.381419
H	2.328895	-1.645536	-2.671133

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	1.717090
F2	C19	1.332068
O3	C15	1.197395
O4	C16	1.198306
O5	C28	1.397918
O5	C20	1.344062
O6	C29	1.318713
O6	C26	1.432853
O7	C29	1.199650
N8	C15	1.397259
N8	C16	1.395167
N8	C17	1.403677
C9	C10	1.529114
C9	H30	1.093709
C9	H31	1.090885
C9	C11	1.530425
C10	C12	1.530050
C10	H32	1.093660
C10	H33	1.090833
C11	H34	1.092103
C11	H35	1.094708
C11	C13	1.484516
C12	C14	1.484277
C12	H36	1.092115
C12	H37	1.095067
C13	C14	1.332492
C13	C15	1.488128
C14	C16	1.487224
C17	C19	1.381766
C17	C18	1.388882
C18	C20	1.387008
C18	H38	1.081608
C19	C22	1.380051
C20	C24	1.397099
C21	C25	1.526345
C21	C23	1.525588
C21	H40	1.095550
C21	H39	1.094808
C22	C24	1.381799
C22	H43	1.080925
C23	H42	1.092419
C23	C26	1.516917
C23	H41	1.093547
C25	H45	1.092341
C25	H44	1.092953
C25	C27	1.522021
C26	H47	1.091998
C26	H46	1.090011
C27	H49	1.091381
C27	H48	1.090021
C27	H50	1.090384
C28	C29	1.522929
C28	H51	1.091954
C28	H52	1.095514

Total SCF energy

	Value	Units
Total Energy	-1805.18545766	Eh
Nuclear Repulsion	3110.44496032	Eh
Electronic Energy	-4915.63041797	Eh
One Electron Energy	-8658.67849193	Eh
Two Electron Energy	3743.04807395	Eh
Potential Energy	-3604.20970910	Eh
Kinetic Energy	1799.02425145	Eh
Virial Ratio	2.00342475
Dispersion correction	-0.030297561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.21301	30.98717	-1.22585
y	-33.65016	33.12369	-0.52648
z	26.41229	-25.84315	0.56914
μ [Debye]			3.68675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18545766	Eh
Final Single Point Energy	-1805.21575522
Nuclear Repulsion	3110.44496032	Eh
Dispersion correction	-0.030297561	Eh

Report data

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