flumiclorac-pentyl_CONF224_gas

Title:	flumiclorac-pentyl_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364146
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_CONF224_gas
Cl	3.848053	1.408426	-2.070631
F	-0.969195	2.684350	-1.419850
O	-2.335539	-1.301920	-2.299549
O	-1.859781	1.489381	1.269482
O	2.860399	-1.191845	-1.436860
O	2.993339	-1.555416	1.170355
O	1.841233	-3.475707	1.073867
N	-1.723850	0.172188	-0.626844
C	-6.083259	-1.322532	0.280212
C	-6.165242	0.069628	0.907619
C	-5.127854	-1.352310	-0.914742
C	-4.811126	0.529580	1.451085
C	-3.887631	-0.610433	-0.574735
C	-3.747576	0.208143	0.467275
C	-2.600464	-0.667915	-1.318716
C	-2.359703	0.740018	0.480126
C	-0.401338	0.447468	-1.005915
C	0.560921	-0.555763	-1.011102
C	-0.041319	1.729150	-1.375059
C	1.873737	-0.281578	-1.367631
C	3.092558	1.091350	2.301761
C	1.264649	2.036530	-1.698362
C	3.508495	-0.178705	3.044717
C	2.215868	1.034746	-1.689576
C	1.592270	1.367237	2.269327
C	2.810499	-1.441411	2.586624
C	0.952570	1.508523	3.643405
C	2.619365	-2.484199	-0.959059
C	2.423355	-2.567829	0.548564
H	-5.739831	-2.038647	1.032823
H	-7.075032	-1.653360	-0.031656
H	-6.511473	0.784392	0.155089
H	-6.906964	0.078730	1.707581
H	-4.889805	-2.377731	-1.205759
H	-5.592654	-0.895299	-1.794470
H	-4.815110	1.600013	1.668437
H	-4.585062	0.035370	2.401694
H	0.248857	-1.551912	-0.728669
H	3.470531	1.050620	1.277632
H	3.602196	1.936510	2.774233
H	3.307796	-0.077687	4.115118
H	4.590108	-0.308762	2.955141
H	1.535542	3.049184	-1.962593
H	1.423270	2.284762	1.701357
H	1.076434	0.587726	1.702769
H	3.222026	-2.321711	3.085927
H	1.740888	-1.410069	2.809290
H	-0.100177	1.772385	3.552181
H	1.005677	0.583845	4.221792
H	1.442802	2.287204	4.231323
H	3.504294	-3.068789	-1.220333
H	1.766008	-2.965076	-1.448215

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	1.717227
F2	C19	1.332429
O3	C15	1.197573
O4	C16	1.197727
O5	C28	1.398774
O5	C20	1.344203
O6	C26	1.432566
O6	C29	1.317758
O7	C29	1.199605
N8	C16	1.397184
N8	C17	1.403037
N8	C15	1.397466
C9	H30	1.094160
C9	C10	1.529206
C9	H31	1.091019
C9	C11	1.530229
C10	H33	1.090951
C10	C12	1.529883
C10	H32	1.094105
C11	H35	1.094906
C11	H34	1.092175
C11	C13	1.484634
C12	H36	1.092284
C12	C14	1.484029
C12	H37	1.094991
C13	C15	1.487821
C13	C14	1.332466
C14	C16	1.486354
C17	C19	1.381517
C17	C18	1.390123
C18	H38	1.081418
C18	C20	1.387723
C19	C22	1.380058
C20	C24	1.397645
C21	C23	1.529061
C21	H40	1.094192
C21	C25	1.525788
C21	H39	1.092411
C22	C24	1.381472
C22	H43	1.081050
C23	H41	1.093729
C23	H42	1.093081
C23	C26	1.513762
C25	H45	1.093029
C25	H44	1.092247
C25	C27	1.522258
C26	H47	1.092991
C26	H46	1.092514
C27	H49	1.091962
C27	H48	1.089138
C27	H50	1.091934
C28	H51	1.092295
C28	C29	1.522610
C28	H52	1.094867

Total SCF energy

	Value	Units
Total Energy	-1805.18525432	Eh
Nuclear Repulsion	3121.21869350	Eh
Electronic Energy	-4926.40394782	Eh
One Electron Energy	-8680.39170461	Eh
Two Electron Energy	3753.98775679	Eh
Potential Energy	-3604.19926044	Eh
Kinetic Energy	1799.01400611	Eh
Virial Ratio	2.00343035
Dispersion correction	-0.031192612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05397	16.00730	-1.04667
y	-6.72694	6.57498	-0.15195
z	33.56654	-32.94776	0.61878
μ [Debye]			3.11460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18525432	Eh
Final Single Point Energy	-1805.21644694
Nuclear Repulsion	3121.2186935	Eh
Dispersion correction	-0.031192612	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License