flumiclorac-pentyl_CONF113_gas

Title:	flumiclorac-pentyl_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364202
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_CONF113_gas
Cl	3.796642	2.370990	2.919262
F	-1.222206	2.439695	2.631826
O	-2.140448	-0.449843	2.120178
O	-1.097068	1.810980	-1.694301
O	3.543314	0.826062	0.525433
O	3.141354	-1.851132	-1.783844
O	2.951030	-1.862164	0.461091
N	-1.297436	0.839629	0.393864
C	-5.221052	-1.244046	-1.119094
C	-5.285212	0.030385	-1.961457
C	-4.550639	-0.996973	0.233534
C	-3.891183	0.571786	-2.286282
C	-3.334058	-0.170680	0.035923
C	-3.036932	0.503429	-1.074300
C	-2.236482	0.015020	1.022258
C	-1.712124	1.157462	-0.899397
C	-0.082212	1.234859	0.973839
C	1.123939	0.827011	0.421081
C	-0.070575	2.014199	2.114516
C	2.333733	1.171370	1.002327
C	0.232418	-2.634991	-1.625514
C	1.118843	2.360718	2.722995
C	1.305353	-3.266893	-2.506945
C	2.313370	1.940743	2.168533
C	-1.190479	-2.884345	-2.117790
C	2.705627	-3.209543	-1.926286
C	-1.478662	-2.295663	-3.492553
C	3.620479	0.145828	-0.688742
C	3.192063	-1.309044	-0.569626
H	-6.223854	-1.645842	-0.967552
H	-4.659108	-2.009547	-1.663529
H	-5.832545	-0.157433	-2.886321
H	-5.849357	0.793397	-1.417402
H	-5.232417	-0.482136	0.918273
H	-4.292913	-1.937263	0.726384
H	-3.426654	-0.008635	-3.089786
H	-3.943661	1.598341	-2.655836
H	1.078633	0.222318	-0.472257
H	0.393137	-1.553373	-1.573148
H	0.332401	-3.006352	-0.602251
H	1.307068	-2.805393	-3.497675
H	1.071565	-4.325229	-2.664945
H	1.113648	2.963484	3.620235
H	-1.390606	-3.960029	-2.127273
H	-1.887976	-2.455900	-1.392682
H	2.753789	-3.724631	-0.966145
H	3.418265	-3.681498	-2.603807
H	-1.251246	-1.227689	-3.519794
H	-0.891955	-2.774568	-4.277053
H	-2.528772	-2.417768	-3.761319
H	4.670029	0.176569	-0.990273
H	3.049784	0.641889	-1.483258

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	1.717208
F2	C19	1.332258
O3	C15	1.196139
O4	C16	1.198854
O5	C28	1.393877
O5	C20	1.345270
O6	C26	1.433676
O6	C29	1.330698
O7	C29	1.194327
N8	C16	1.394815
N8	C15	1.398809
N8	C17	1.403334
C9	C11	1.529739
C9	H30	1.090879
C9	H31	1.094615
C9	C10	1.529008
C10	H33	1.093820
C10	C12	1.530341
C10	H32	1.090973
C11	C13	1.483873
C11	H35	1.092460
C11	H34	1.094873
C12	H36	1.094666
C12	H37	1.092309
C12	C14	1.484358
C13	C14	1.332405
C13	C15	1.487284
C14	C16	1.487772
C17	C18	1.388050
C17	C19	1.381539
C18	C20	1.385652
C18	H38	1.079703
C19	C22	1.380231
C20	C24	1.397278
C21	H39	1.094747
C21	H40	1.093148
C21	C23	1.525585
C21	C25	1.526155
C22	C24	1.382281
C22	H43	1.080923
C23	C26	1.516978
C23	H41	1.092946
C23	H42	1.095306
C25	H45	1.093549
C25	H44	1.094183
C25	C27	1.523013
C26	H47	1.090701
C26	H46	1.090645
C27	H49	1.090420
C27	H50	1.090814
C27	H48	1.092258
C28	H52	1.096825
C28	H51	1.092438
C28	C29	1.521309

Total SCF energy

	Value	Units
Total Energy	-1805.18367351	Eh
Nuclear Repulsion	3109.17573171	Eh
Electronic Energy	-4914.35940521	Eh
One Electron Energy	-8656.07422345	Eh
Two Electron Energy	3741.71481824	Eh
Potential Energy	-3604.19864066	Eh
Kinetic Energy	1799.01496715	Eh
Virial Ratio	2.00342894
Dispersion correction	-0.031456527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.22786	29.17124	-1.05662
y	-35.87646	34.83126	-1.04520
z	-41.41878	39.43294	-1.98584
μ [Debye]			6.30471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18367351	Eh
Final Single Point Energy	-1805.21513003
Nuclear Repulsion	3109.17573171	Eh
Dispersion correction	-0.031456527	Eh

Report data

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