fenquinotrione_CONF6_water

Title:	fenquinotrione_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376912
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_CONF6_water
Cl	-2.198433	-4.326575	0.287847
O	-4.480479	2.280046	-1.623104
O	-1.275041	1.158280	1.606652
O	-3.051239	0.246461	-1.950362
O	0.218662	1.462600	-1.033866
O	6.053892	1.957218	0.187240
N	1.087875	-0.476985	-0.222056
N	-1.473446	-1.538157	-0.287033
C	-2.793101	1.675535	-0.101207
C	-3.854340	3.653503	1.677238
C	-4.202936	3.744850	0.202250
C	-2.404442	3.235710	1.854243
C	-3.816089	2.513210	-0.533069
C	-2.095056	1.944507	1.151417
C	-2.435534	0.548933	-0.924078
C	-1.261843	-0.308065	-0.555088
C	0.059906	0.321851	-0.629123
C	0.897927	-1.803215	0.133687
C	-0.405678	-2.322470	0.058472
C	2.383482	0.121928	-0.143580
C	1.956084	-2.611086	0.548926
C	-0.608523	-3.672989	0.380867
C	2.694798	0.912527	0.955069
C	3.306985	-0.065153	-1.154166
C	1.713672	-3.932345	0.859524
C	0.435094	-4.479384	0.773349
C	3.932943	1.515388	1.038114
C	4.558266	0.531137	-1.074695
C	4.874560	1.329293	0.022503
C	7.054642	1.788610	-0.801391
H	-4.026545	4.617405	2.154070
H	-4.511921	2.932137	2.166849
H	-3.656783	4.574828	-0.262382
H	-5.264128	3.942139	0.046024
H	-2.135503	3.142548	2.906271
H	-1.746046	3.997574	1.419757
H	2.958428	-2.215841	0.625552
H	1.966631	1.061934	1.742278
H	3.062884	-0.681560	-2.009667
H	2.534899	-4.560026	1.176910
H	0.266560	-5.518455	1.017905
H	4.179308	2.136118	1.890060
H	5.263902	0.365257	-1.876707
H	7.356944	0.743312	-0.900054
H	7.912178	2.370317	-0.472186
H	6.731578	2.160611	-1.776340
H	-4.118629	1.444618	-2.038621

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	1.721523
O2	C13	1.297673
O2	H47	1.000765
O3	C14	1.223853
O4	C15	1.234439
O5	C17	1.220790
O6	C29	1.346199
O6	C30	1.416799
N7	C20	1.429494
N7	C18	1.386189
N7	C17	1.364024
N8	C19	1.369178
N8	C16	1.276619
C9	C14	1.459000
C9	C15	1.440209
C9	C13	1.390938
C10	C12	1.519239
C10	H31	1.089096
C10	H32	1.092017
C10	C11	1.518372
C11	H33	1.096827
C11	C13	1.485692
C11	H34	1.090623
C12	C14	1.502295
C12	H36	1.096677
C12	H35	1.089849
C15	C16	1.499383
C16	C17	1.466048
C18	C21	1.394552
C18	C19	1.405229
C19	C22	1.403206
C20	C24	1.381717
C20	C23	1.388882
C21	C25	1.378753
C21	H37	1.080178
C22	C26	1.376027
C23	C27	1.379616
C23	H38	1.082704
C24	H39	1.082324
C24	C28	1.388374
C25	H40	1.081264
C25	C26	1.393355
C26	H41	1.080685
C27	C29	1.397405
C27	H42	1.082503
C28	H43	1.081047
C28	C29	1.393176
C30	H45	1.087257
C30	H44	1.092597
C30	H46	1.092374

Solvation input


CPCM Dielectric	-0.05471418Eh
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	-1794.56812235	Eh
Nuclear Repulsion	3023.78295307	Eh
Electronic Energy	-4818.35107542	Eh
One Electron Energy	-8469.49886578	Eh
Two Electron Energy	3651.14779036	Eh
Potential Energy	-3582.99774497	Eh
Kinetic Energy	1788.42962262	Eh
Virial Ratio	2.00343234
Dispersion correction	-0.025038229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19760	-16.44744	1.75016
y	24.85242	-23.81818	1.03424
z	4.71440	-4.01352	0.70088
μ [Debye]			5.46571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56812235	Eh
Final Single Point Energy	-1794.59316058
CPCM Dielectric	-0.05471418	Eh
Nuclear Repulsion	3023.78295307	Eh
Dispersion correction	-0.025038229	Eh

Report data

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