fenquinotrione_CONF13_water

Title:	fenquinotrione_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376915
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_CONF13_water
Cl	-2.190583	-4.407128	0.277761
O	-4.550981	2.340265	-1.281117
O	-1.079721	1.093548	1.614806
O	-3.284644	0.204058	-1.693681
O	0.111269	1.401835	-1.158330
O	6.016140	1.904733	-0.384652
N	1.042524	-0.550606	-0.457551
N	-1.516664	-1.600557	-0.281824
C	-2.748075	1.661135	0.071668
C	-3.513660	3.729334	1.910066
C	-4.009324	3.808182	0.477151
C	-2.084769	3.217984	1.960008
C	-3.764455	2.545899	-0.267417
C	-1.911933	1.909604	1.240862
C	-2.529439	0.506971	-0.767374
C	-1.329107	-0.366168	-0.549849
C	-0.017061	0.257843	-0.754173
C	0.883164	-1.881672	-0.110422
C	-0.423773	-2.396695	-0.067544
C	2.335273	0.059519	-0.432077
C	1.975417	-2.700896	0.174100
C	-0.598348	-3.754886	0.240420
C	3.096093	0.166376	-1.587539
C	2.803551	0.572071	0.763775
C	1.759981	-4.027071	0.483448
C	0.476804	-4.569665	0.513342
C	4.328347	0.788523	-1.538664
C	4.041349	1.194980	0.822754
C	4.808935	1.309271	-0.334522
C	6.540403	2.468154	0.804952
H	-3.572160	4.714866	2.369955
H	-4.163498	3.068800	2.487497
H	-3.483299	4.603487	-0.064072
H	-5.071884	4.050274	0.432648
H	-1.735327	3.104914	2.986335
H	-1.414650	3.935558	1.471539
H	2.981892	-2.308980	0.148877
H	2.730598	-0.232415	-2.524734
H	2.201237	0.490573	1.659741
H	2.605945	-4.663298	0.704508
H	0.329472	-5.613737	0.750723
H	4.926526	0.880452	-2.436236
H	4.380859	1.585764	1.771603
H	7.500870	2.904257	0.541823
H	6.697902	1.712902	1.578601
H	5.895000	3.255672	1.201200
H	-4.297253	1.473949	-1.706145

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	1.721054
O2	C13	1.299421
O2	H47	0.997763
O3	C14	1.224074
O4	C15	1.232938
O5	C17	1.220053
O6	C29	1.347009
O6	C30	1.416846
N7	C20	1.429721
N7	C18	1.384785
N7	C17	1.365392
N8	C19	1.369001
N8	C16	1.277001
C9	C14	1.458727
C9	C15	1.443568
C9	C13	1.389537
C10	C12	1.518454
C10	H31	1.089125
C10	H32	1.091797
C10	C11	1.518270
C11	H33	1.096419
C11	C13	1.485833
C11	H34	1.090698
C12	C14	1.502964
C12	H36	1.096619
C12	H35	1.090065
C15	C16	1.500162
C16	C17	1.467175
C18	C21	1.394667
C18	C19	1.405408
C19	C22	1.403567
C20	C23	1.387573
C20	C24	1.382771
C21	H37	1.080382
C21	C25	1.378713
C22	C26	1.376337
C23	H38	1.082107
C23	C27	1.381270
C24	H39	1.082672
C24	C28	1.386953
C25	H40	1.081345
C25	C26	1.393501
C26	H41	1.080807
C27	H42	1.082545
C27	C29	1.397176
C28	H43	1.080876
C28	C29	1.393391
C30	H46	1.092585
C30	H45	1.092586
C30	H44	1.087161

Solvation input


CPCM Dielectric	-0.05434549Eh
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	-1794.56751330	Eh
Nuclear Repulsion	3028.13265655	Eh
Electronic Energy	-4822.70016986	Eh
One Electron Energy	-8478.16659192	Eh
Two Electron Energy	3655.46642206	Eh
Potential Energy	-3582.98636020	Eh
Kinetic Energy	1788.41884690	Eh
Virial Ratio	2.00343805
Dispersion correction	-0.025083062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06684	-16.38041	1.68644
y	27.48351	-25.95031	1.53321
z	10.21005	-8.31882	1.89123
μ [Debye]			7.52799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.5675133	Eh
Final Single Point Energy	-1794.59259636
CPCM Dielectric	-0.05434549	Eh
Nuclear Repulsion	3028.13265655	Eh
Dispersion correction	-0.025083062	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License