flupoxam_CONF231_gas

Title:	flupoxam_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371962
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF231_gas
Cl	1.118716	-4.805087	1.484531
F	2.216471	1.669274	-0.521503
F	4.322105	1.160271	-0.301626
F	4.411288	0.373067	-2.911181
F	3.706748	2.394004	-2.651033
F	2.315520	0.823090	-3.145048
O	2.605599	-0.713212	0.709389
O	-5.668880	0.145855	-2.262181
N	-2.370676	-0.245639	0.157383
N	-3.387185	-0.441315	-0.684055
N	-3.277186	1.708900	-0.083749
N	-5.448175	2.325535	-1.659438
C	-1.519140	-1.327053	0.477907
C	0.685245	-2.191754	0.931060
C	-0.154645	-1.128708	0.627825
C	2.167951	-1.974259	1.128321
C	-2.321024	1.059439	0.530740
C	-2.069471	-2.592749	0.611448
C	0.116885	-3.452811	1.078918
C	2.806086	-0.608768	-0.667303
C	-1.382712	1.634642	1.496604
C	-1.242731	-3.658535	0.913896
C	3.186853	0.833946	-0.950666
C	-3.903863	0.753433	-0.805382
C	-1.171544	1.032422	2.734716
C	-0.709104	2.809168	1.177961
C	3.410793	1.119437	-2.446691
C	-0.280765	1.591224	3.634663
C	0.187464	3.360690	2.079070
C	0.405681	2.751618	3.305482
C	-5.099137	1.021958	-1.656746
H	0.268599	-0.141059	0.509902
H	2.402269	-2.045605	2.193528
H	2.731838	-2.774539	0.631592
H	-3.129683	-2.744577	0.467862
H	3.612677	-1.272018	-1.007923
H	1.907363	-0.865106	-1.243064
H	-1.656061	-4.651116	1.024632
H	-1.707935	0.130128	2.999245
H	-0.882725	3.281171	0.220158
H	-0.124744	1.121424	4.596345
H	0.719462	4.265997	1.820027
H	1.108407	3.182142	4.006211
H	-4.944501	2.995762	-1.105759
H	-6.252805	2.619855	-2.182552

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	C19	1.731138
F2	C23	1.350405
F3	C23	1.347790
F4	C27	1.331844
F5	C27	1.324336
F6	C27	1.332346
O7	C16	1.399028
O7	C20	1.395129
O8	C31	1.207773
N9	C13	1.413261
N9	N10	1.334016
N9	C17	1.358341
N10	C24	1.307325
N11	C17	1.309062
N11	C24	1.351442
N12	C31	1.349499
N12	H44	1.004715
N12	H45	1.003844
C13	C15	1.386962
C13	C18	1.386609
C14	C19	1.391100
C14	C16	1.511500
C14	C15	1.388320
C15	H32	1.080968
C16	H33	1.093006
C16	H34	1.097796
C17	C21	1.464302
C18	C22	1.382344
C18	H35	1.080610
C19	C22	1.384959
C20	H36	1.098413
C20	H37	1.097685
C20	C23	1.518783
C21	C26	1.390968
C21	C25	1.392904
C22	H38	1.080889
C23	C27	1.539398
C24	C31	1.491847
C25	C28	1.384071
C25	H39	1.082509
C26	H40	1.081812
C26	C29	1.385644
C28	H41	1.081613
C28	C30	1.387834
C29	H42	1.081529
C29	C30	1.386605
C30	H43	1.081756

Total SCF energy

	Value	Units
Total Energy	-2061.54207700	Eh
Nuclear Repulsion	3362.44797571	Eh
Electronic Energy	-5423.99005271	Eh
One Electron Energy	-9521.97430082	Eh
Two Electron Energy	4097.98424811	Eh
Potential Energy	-4116.46696828	Eh
Kinetic Energy	2054.92489128	Eh
Virial Ratio	2.00322016
Dispersion correction	-0.024060519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.26853	24.40577	1.13724
y	3.34448	-3.10279	0.24168
z	18.95576	-17.61259	1.34317
μ [Debye]			4.51542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.542077	Eh
Final Single Point Energy	-2061.56613752
Nuclear Repulsion	3362.44797571	Eh
Dispersion correction	-0.024060519	Eh

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