fenquinotrione_CONF23_gas

Title:	fenquinotrione_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376933
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
fenquinotrione_CONF23_gas
Cl	-2.221992	-4.207061	-0.430945
O	-4.557759	2.155899	1.552352
O	-1.131139	1.277209	-1.519099
O	-3.051213	0.273681	1.968252
O	0.250815	1.466285	1.208298
O	6.233151	1.680453	0.478389
N	1.122072	-0.464070	0.366656
N	-1.463030	-1.468518	0.273827
C	-2.788365	1.673617	0.101524
C	-3.907173	3.560819	-1.724345
C	-4.315305	3.668986	-0.262994
C	-2.424337	3.242852	-1.849274
C	-3.924213	2.455998	0.533445
C	-2.034439	1.981456	-1.115279
C	-2.412663	0.606444	0.900768
C	-1.241325	-0.257573	0.593324
C	0.087571	0.358372	0.757631
C	0.919791	-1.770253	-0.044109
C	-0.396713	-2.263572	-0.049932
C	2.434919	0.092876	0.378451
C	1.977281	-2.593055	-0.432086
C	-0.619342	-3.595367	-0.428053
C	2.878812	0.812658	-0.712981
C	3.260322	-0.079072	1.480965
C	1.718060	-3.896276	-0.802365
C	0.426320	-4.412491	-0.799923
C	4.153559	1.360769	-0.718387
C	4.529640	0.459939	1.484481
C	4.986648	1.187683	0.383834
C	6.741406	2.438212	-0.589929
H	-4.495886	2.782627	-2.216612
H	-4.134512	4.493464	-2.241775
H	-5.386826	3.833579	-0.144322
H	-3.815977	4.528545	0.199884
H	-1.833791	4.060229	-1.418504
H	-2.114804	3.147647	-2.889993
H	2.989609	-2.216819	-0.441200
H	2.222818	0.955570	-1.562009
H	2.904207	-0.635055	2.338357
H	2.539974	-4.532736	-1.100968
H	0.239837	-5.436375	-1.089446
H	4.472860	1.922280	-1.584973
H	5.178627	0.334290	2.340792
H	6.805389	1.857263	-1.515388
H	7.744947	2.743373	-0.303208
H	6.145498	3.336229	-0.780101
H	-3.821042	0.940010	2.053136

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	C22	1.715420
O2	C13	1.236775
O3	C14	1.214490
O4	C15	1.287633
O4	H47	1.021683
O5	C17	1.207154
O6	C30	1.404929
O6	C29	1.343701
N7	C18	1.384110
N7	C20	1.426147
N7	C17	1.378211
N8	C16	1.271857
N8	C19	1.368928
C9	C14	1.464165
C9	C15	1.385208
C9	C13	1.445277
C10	C12	1.521681
C10	H32	1.090524
C10	H31	1.092928
C10	C11	1.521124
C11	H34	1.096552
C11	C13	1.502867
C11	H33	1.090565
C12	C14	1.510592
C12	H35	1.096546
C12	H36	1.089941
C15	C16	1.487642
C16	C17	1.473889
C18	C21	1.394925
C18	C19	1.405909
C19	C22	1.402219
C20	C24	1.387946
C20	C23	1.380707
C21	H37	1.080021
C21	C25	1.379379
C22	C26	1.378183
C23	C27	1.387600
C23	H38	1.082405
C24	C28	1.379026
C24	H39	1.082153
C25	C26	1.391070
C25	H40	1.081567
C26	H41	1.080249
C27	H42	1.080842
C27	C29	1.392439
C28	C29	1.396385
C28	H43	1.081776
C30	H45	1.087394
C30	H46	1.094398
C30	H44	1.094564

Total SCF energy

	Value	Units
Total Energy	-1794.53870637	Eh
Nuclear Repulsion	3024.25620474	Eh
Electronic Energy	-4818.79491111	Eh
One Electron Energy	-8468.43619264	Eh
Two Electron Energy	3649.64128153	Eh
Potential Energy	-3583.05216805	Eh
Kinetic Energy	1788.51346168	Eh
Virial Ratio	2.00336886
Dispersion correction	-0.024949585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.03893	-15.60125	1.43768
y	25.92524	-25.09249	0.83275
z	-9.33016	8.03768	-1.29248
μ [Debye]			5.35040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.53870637	Eh
Final Single Point Energy	-1794.56365596
Nuclear Repulsion	3024.25620474	Eh
Dispersion correction	-0.024949585	Eh

Report data

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