fenquinotrione_CONF8_water

Title:	fenquinotrione_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376910
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_CONF8_water
Cl	-2.165617	-4.423857	-0.236406
O	-4.517088	2.264224	1.496288
O	-1.310035	1.065678	-1.699769
O	-3.174994	0.157692	1.799722
O	0.146592	1.435993	0.963015
O	5.959520	2.040609	-0.182067
N	1.053036	-0.511024	0.216714
N	-1.492726	-1.605656	0.261685
C	-2.805417	1.636059	0.010058
C	-2.934577	4.244341	-1.106408
C	-4.110086	3.774376	-0.267709
C	-2.455574	3.124748	-2.012319
C	-3.798933	2.506793	0.441726
C	-2.111959	1.874529	-1.250073
C	-2.500231	0.482882	0.819794
C	-1.305749	-0.364792	0.498937
C	0.006704	0.284441	0.584076
C	0.889861	-1.849509	-0.101151
C	-0.407927	-2.384946	-0.036924
C	2.338964	0.108835	0.140034
C	1.968711	-2.654190	-0.465956
C	-0.584457	-3.748420	-0.319340
C	2.662116	0.844904	-0.992285
C	3.236524	0.003616	1.185072
C	1.751809	-3.988230	-0.738122
C	0.479343	-4.551164	-0.661533
C	3.884604	1.478839	-1.072942
C	4.471738	0.633284	1.109484
C	4.797469	1.381079	-0.019698
C	6.923529	1.981943	0.854120
H	-3.229602	5.107761	-1.701192
H	-2.122075	4.568607	-0.452579
H	-4.982101	3.587774	-0.905676
H	-4.414766	4.524633	0.463610
H	-1.588040	3.422878	-2.601991
H	-3.245554	2.858813	-2.724626
H	2.966697	-2.246216	-0.532085
H	1.954001	0.929231	-1.806892
H	2.983232	-0.570586	2.066702
H	2.588371	-4.614206	-1.016218
H	0.331522	-5.600345	-0.874255
H	4.139821	2.057776	-1.951060
H	5.156420	0.534750	1.940169
H	7.264165	0.960160	1.037020
H	6.543972	2.404514	1.787224
H	7.769626	2.577243	0.519630
H	-4.233270	1.384095	1.873486

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	1.721383
O2	C13	1.298725
O2	H47	0.998728
O3	C14	1.224561
O4	C15	1.233415
O5	C17	1.220342
O6	C29	1.345996
O6	C30	1.416488
N7	C20	1.429586
N7	C18	1.385354
N7	C17	1.364745
N8	C16	1.277103
N8	C19	1.368667
C9	C14	1.457972
C9	C15	1.441745
C9	C13	1.389816
C10	C12	1.517764
C10	H31	1.089175
C10	C11	1.518586
C10	H32	1.092154
C11	H33	1.096464
C11	C13	1.485557
C11	H34	1.091120
C12	C14	1.504040
C12	H35	1.090509
C12	H36	1.096436
C15	C16	1.499429
C16	C17	1.466726
C18	C21	1.394457
C18	C19	1.405372
C19	C22	1.403561
C20	C24	1.381589
C20	C23	1.388658
C21	C25	1.378689
C21	H37	1.080181
C22	C26	1.375923
C23	C27	1.379440
C23	H38	1.082646
C24	H39	1.082190
C24	C28	1.388506
C25	H40	1.081212
C25	C26	1.393532
C26	H41	1.080686
C27	C29	1.397212
C27	H42	1.082310
C28	H43	1.080988
C28	C29	1.392964
C30	H46	1.087265
C30	H44	1.092486
C30	H45	1.092389

Solvation input


CPCM Dielectric	-0.05502111Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1794.56810801	Eh
Nuclear Repulsion	3027.27679385	Eh
Electronic Energy	-4821.84490185	Eh
One Electron Energy	-8476.53850079	Eh
Two Electron Energy	3654.69359894	Eh
Potential Energy	-3582.99670631	Eh
Kinetic Energy	1788.42859830	Eh
Virial Ratio	2.00343291
Dispersion correction	-0.025096417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16704	-17.36042	1.80662
y	26.39404	-25.29147	1.10257
z	-3.89637	3.29862	-0.59775
μ [Debye]			5.59013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56810801	Eh
Final Single Point Energy	-1794.59320442
CPCM Dielectric	-0.05502111	Eh
Nuclear Repulsion	3027.27679385	Eh
Dispersion correction	-0.025096417	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License