flumiclorac-pentyl_CONF76_gas

Title:	flumiclorac-pentyl_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364060
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_CONF76_gas
Cl	4.060622	2.947474	1.206766
F	-0.717858	3.483523	-0.243412
O	-1.419651	1.113625	-2.111396
O	-1.991581	0.286580	2.331575
O	3.253814	0.257272	1.627899
O	2.982921	-1.451845	-0.365015
O	3.214272	-3.244497	0.973527
N	-1.343711	0.848578	0.183899
C	-5.430069	-0.871898	-1.348160
C	-5.867694	-0.437127	0.050570
C	-4.332513	0.034240	-1.909686
C	-4.716719	-0.509649	1.056228
C	-3.319161	0.291651	-0.856779
C	-3.484610	0.045196	0.442125
C	-1.943350	0.811895	-1.077512
C	-2.228965	0.387921	1.161690
C	-0.052249	1.338700	0.434077
C	0.946064	0.498186	0.909572
C	0.238413	2.670266	0.202581
C	2.223161	0.979539	1.158248
C	0.691569	-3.427865	-1.106529
C	1.502642	3.172437	0.428463
C	1.473428	-2.466724	-1.996845
C	2.485659	2.329618	0.910101
C	-0.670278	-3.816838	-1.674646
C	2.909592	-2.225623	-1.569841
C	-1.659956	-2.662641	-1.744020
C	3.092402	-1.088407	1.965210
C	3.108654	-2.063016	0.797793
H	-5.058128	-1.900269	-1.306757
H	-6.286379	-0.878892	-2.024040
H	-6.243315	0.589382	0.008226
H	-6.697454	-1.056495	0.394503
H	-3.860199	-0.413165	-2.787351
H	-4.751571	0.986620	-2.250975
H	-4.960843	0.027804	1.975392
H	-4.531320	-1.545461	1.360168
H	0.693895	-0.541304	1.064956
H	0.542085	-2.991159	-0.114025
H	1.285320	-4.331160	-0.946839
H	0.961467	-1.504550	-2.084233
H	1.516725	-2.877796	-3.011271
H	1.715543	4.215391	0.240933
H	-0.540041	-4.253054	-2.669833
H	-1.091624	-4.610164	-1.052286
H	3.450173	-3.166309	-1.449885
H	3.427167	-1.625002	-2.317402
H	-1.329134	-1.874842	-2.421427
H	-2.638039	-2.999406	-2.090545
H	-1.800220	-2.215662	-0.757814
H	2.181814	-1.269594	2.550751
H	3.930724	-1.342797	2.614616

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	1.717633
F2	C19	1.332198
O3	C15	1.197588
O4	C16	1.198020
O5	C28	1.396669
O5	C20	1.343312
O6	C29	1.319644
O6	C26	1.433777
O7	C29	1.199139
N8	C16	1.397124
N8	C15	1.397165
N8	C17	1.403810
C9	H30	1.094350
C9	H31	1.090931
C9	C10	1.528721
C9	C11	1.530041
C10	C12	1.530147
C10	H33	1.091058
C10	H32	1.093894
C11	H34	1.092496
C11	C13	1.483831
C11	H35	1.095041
C12	H37	1.095289
C12	C14	1.484274
C12	H36	1.092389
C13	C15	1.487358
C13	C14	1.332391
C14	C16	1.487239
C17	C19	1.382441
C17	C18	1.388952
C18	H38	1.080867
C18	C20	1.387270
C19	C22	1.378939
C20	C24	1.397568
C21	H39	1.094587
C21	H40	1.092695
C21	C23	1.525699
C21	C25	1.526003
C22	H43	1.080855
C22	C24	1.381536
C23	C26	1.517573
C23	H41	1.093398
C23	H42	1.095406
C25	H44	1.094369
C25	C27	1.521988
C25	H45	1.092809
C26	H47	1.089714
C26	H46	1.091562
C27	H48	1.090390
C27	H49	1.090934
C27	H50	1.091818
C28	H52	1.090516
C28	H51	1.097660
C28	C29	1.520851

Total SCF energy

	Value	Units
Total Energy	-1805.18328982	Eh
Nuclear Repulsion	3118.20587989	Eh
Electronic Energy	-4923.38916971	Eh
One Electron Energy	-8674.03395194	Eh
Two Electron Energy	3750.64478223	Eh
Potential Energy	-3604.20376827	Eh
Kinetic Energy	1799.02047845	Eh
Virial Ratio	2.00342565
Dispersion correction	-0.031590759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.80018	31.37250	-1.42768
y	-41.23736	40.46218	-0.77517
z	-18.18034	17.50656	-0.67378
μ [Debye]			4.47034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18328982	Eh
Final Single Point Energy	-1805.21488058
Nuclear Repulsion	3118.20587989	Eh
Dispersion correction	-0.031590759	Eh

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