fenquinotrione_CONF16_water

Title:	fenquinotrione_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376914
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_CONF16_water
Cl	-2.138546	-4.388077	-0.383728
O	-4.635333	2.174919	1.425408
O	-1.270183	1.160574	-1.667848
O	-3.250372	0.101698	1.721472
O	0.103976	1.455016	1.033606
O	6.123715	1.750696	0.405858
N	1.048105	-0.485992	0.320913
N	-1.492468	-1.583048	0.212713
C	-2.840647	1.645584	-0.000302
C	-2.997642	4.279310	-1.040625
C	-4.197093	3.751269	-0.273221
C	-2.450323	3.203884	-1.961546
C	-3.879215	2.472644	0.412737
C	-2.107060	1.937454	-1.225818
C	-2.541189	0.474220	0.782794
C	-1.321826	-0.347078	0.486116
C	-0.016416	0.306194	0.640336
C	0.905113	-1.823923	-0.010527
C	-0.393832	-2.357539	-0.039526
C	2.347026	0.111793	0.333267
C	2.007309	-2.632256	-0.288732
C	-0.553541	-3.717793	-0.347768
C	2.877218	0.602257	-0.845348
C	3.072865	0.187846	1.514005
C	1.807489	-3.963290	-0.586779
C	0.530502	-4.520515	-0.618712
C	4.146505	1.162975	-0.861863
C	4.334674	0.747555	1.507418
C	4.883411	1.234498	0.318191
C	6.723182	2.277113	-0.764806
H	-3.287136	5.156430	-1.617417
H	-2.224273	4.598550	-0.338799
H	-5.032452	3.560227	-0.956906
H	-4.557457	4.469272	0.465043
H	-1.565589	3.543466	-2.501035
H	-3.201151	2.944907	-2.717407
H	3.009761	-2.230760	-0.265608
H	2.307648	0.543717	-1.763837
H	2.657091	-0.194430	2.437027
H	2.661514	-4.591500	-0.799305
H	0.396631	-5.567068	-0.852701
H	4.538255	1.533753	-1.798604
H	4.906323	0.807893	2.424565
H	6.150778	3.112880	-1.173499
H	6.845993	1.515770	-1.538613
H	7.705925	2.636936	-0.470921
H	-4.340509	1.289720	1.785701

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	1.721283
O2	C13	1.298406
O2	H47	1.000155
O3	C14	1.224457
O4	C15	1.234030
O5	C17	1.220224
O6	C30	1.416661
O6	C29	1.346291
N7	C20	1.429928
N7	C18	1.385770
N7	C17	1.364842
N8	C16	1.277298
N8	C19	1.367648
C9	C14	1.457816
C9	C15	1.440489
C9	C13	1.390415
C10	C12	1.517957
C10	H31	1.088961
C10	C11	1.518690
C10	H32	1.092050
C11	H33	1.096242
C11	C13	1.485418
C11	H34	1.091066
C12	C14	1.504317
C12	H35	1.090467
C12	H36	1.096420
C15	C16	1.499798
C16	C17	1.467870
C18	C21	1.394861
C18	C19	1.404580
C19	C22	1.403856
C20	C24	1.388081
C20	C23	1.382314
C21	H37	1.080113
C21	C25	1.378554
C22	C26	1.375835
C23	H38	1.082340
C23	C27	1.387720
C24	H39	1.082115
C24	C28	1.380391
C25	H40	1.081283
C25	C26	1.393634
C26	H41	1.080715
C27	H42	1.080939
C27	C29	1.393081
C28	H43	1.082396
C28	C29	1.397314
C30	H46	1.087026
C30	H44	1.092329
C30	H45	1.092476

Solvation input


CPCM Dielectric	-0.05547420Eh
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	-1794.56827336	Eh
Nuclear Repulsion	3022.66379153	Eh
Electronic Energy	-4817.23206489	Eh
One Electron Energy	-8467.26224268	Eh
Two Electron Energy	3650.03017778	Eh
Potential Energy	-3582.99250049	Eh
Kinetic Energy	1788.42422713	Eh
Virial Ratio	2.00343545
Dispersion correction	-0.024912636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.31901	-16.70790	1.61111
y	27.48668	-26.09034	1.39634
z	-8.39543	6.62196	-1.77347
μ [Debye]			7.04891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56827336	Eh
Final Single Point Energy	-1794.593186
CPCM Dielectric	-0.0554742	Eh
Nuclear Repulsion	3022.66379153	Eh
Dispersion correction	-0.024912636	Eh

Report data

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