fenquinotrione_CONF12_water

Title:	fenquinotrione_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376916
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_CONF12_water
Cl	-2.164424	-4.415572	0.065637
O	-4.555163	2.332305	-1.262047
O	-1.267671	0.975640	1.785255
O	-3.197065	0.274064	-1.730181
O	0.134131	1.502019	-0.871283
O	5.987584	1.999765	0.165719
N	1.055505	-0.492997	-0.288947
N	-1.493803	-1.578545	-0.321335
C	-2.806826	1.632706	0.146409
C	-2.936189	4.166750	1.418949
C	-4.129426	3.731564	0.587085
C	-2.421387	3.001830	2.244767
C	-3.819174	2.516932	-0.208763
C	-2.086480	1.801532	1.402581
C	-2.508566	0.537913	-0.740761
C	-1.308999	-0.326556	-0.493483
C	0.002235	0.326406	-0.571086
C	0.897817	-1.848754	-0.051872
C	-0.403618	-2.375916	-0.100006
C	2.346120	0.116199	-0.204351
C	1.987593	-2.676806	0.215036
C	-0.576585	-3.752059	0.115733
C	3.140133	0.240415	-1.328170
C	2.776945	0.610320	1.019575
C	1.774211	-4.023079	0.421441
C	0.495583	-4.575392	0.371787
C	4.376865	0.865171	-1.241550
C	4.006526	1.229620	1.115216
C	4.813290	1.366724	-0.017196
C	6.809696	2.238226	-0.963809
H	-2.145760	4.538074	0.763815
H	-3.223654	4.990203	2.070692
H	-4.468486	4.520781	-0.085420
H	-4.977812	3.488789	1.237832
H	-3.189144	2.686704	2.961136
H	-1.541127	3.274819	2.827514
H	2.990506	-2.277670	0.257011
H	2.802301	-0.145137	-2.281199
H	2.147762	0.516590	1.895574
H	2.617908	-4.667469	0.626486
H	0.350896	-5.633708	0.536144
H	4.977117	0.952465	-2.136357
H	4.345968	1.620148	2.066019
H	7.674828	2.789170	-0.603329
H	6.298446	2.841191	-1.717780
H	7.152398	1.307992	-1.422706
H	-4.265873	1.481490	-1.700173

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	1.721625
O2	C13	1.298143
O2	H47	0.999765
O3	C14	1.224330
O4	C15	1.233936
O5	C17	1.220484
O6	C29	1.346538
O6	C30	1.417239
N7	C20	1.429672
N7	C18	1.385333
N7	C17	1.363965
N8	C19	1.368682
N8	C16	1.277209
C9	C14	1.457864
C9	C15	1.440348
C9	C13	1.390270
C10	C12	1.517905
C10	H32	1.088797
C10	C11	1.518288
C10	H31	1.091723
C11	H34	1.096435
C11	C13	1.484911
C11	H33	1.090912
C12	C14	1.504046
C12	H36	1.090401
C12	H35	1.096330
C15	C16	1.499138
C16	C17	1.466873
C18	C21	1.394461
C18	C19	1.404973
C19	C22	1.403649
C20	C23	1.381613
C20	C24	1.388438
C21	C25	1.378617
C21	H37	1.080234
C22	C26	1.375858
C23	H38	1.082148
C23	C27	1.388283
C24	H39	1.082604
C24	C28	1.380054
C25	H40	1.081252
C25	C26	1.393702
C26	H41	1.080731
C27	H42	1.081019
C27	C29	1.393221
C28	H43	1.082478
C28	C29	1.397148
C30	H44	1.087170
C30	H45	1.092436
C30	H46	1.092413

Solvation input


CPCM Dielectric	-0.05501441Eh
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	-1794.56793006	Eh
Nuclear Repulsion	3026.17951380	Eh
Electronic Energy	-4820.74744385	Eh
One Electron Energy	-8474.37116398	Eh
Two Electron Energy	3653.62372013	Eh
Potential Energy	-3583.00180314	Eh
Kinetic Energy	1788.43387308	Eh
Virial Ratio	2.00342985
Dispersion correction	-0.025020506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.84701	-17.11664	1.73036
y	26.65237	-25.48148	1.17089
z	4.63365	-4.08618	0.54747
μ [Debye]			5.48986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56793006	Eh
Final Single Point Energy	-1794.59295056
CPCM Dielectric	-0.05501441	Eh
Nuclear Repulsion	3026.1795138	Eh
Dispersion correction	-0.025020506	Eh

Report data

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