fenquinotrione_CONF7_water

Title:	fenquinotrione_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376911
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_CONF7_water
Cl	-2.201632	-4.290662	0.302620
O	-4.483063	2.270442	-1.655940
O	-1.296270	1.190664	1.608043
O	-2.996915	0.279481	-1.986583
O	0.242865	1.494399	-1.001389
O	6.113459	1.883903	0.201337
N	1.102790	-0.457376	-0.209183
N	-1.461241	-1.507878	-0.282666
C	-2.810329	1.684038	-0.110598
C	-3.957755	3.602902	1.678666
C	-4.284797	3.707551	0.199855
C	-2.499581	3.224242	1.874451
C	-3.847742	2.500984	-0.548348
C	-2.136952	1.955763	1.154709
C	-2.413888	0.575690	-0.939648
C	-1.244456	-0.278569	-0.550034
C	0.078819	0.349358	-0.611281
C	0.906957	-1.783225	0.144582
C	-0.398874	-2.296146	0.069702
C	2.405104	0.127922	-0.135489
C	1.962094	-2.596810	0.556840
C	-0.608536	-3.645246	0.393765
C	2.747047	0.874210	0.983903
C	3.308652	-0.037858	-1.167113
C	1.713220	-3.916513	0.868795
C	0.431465	-4.456582	0.785825
C	3.997239	1.451586	1.067671
C	4.571025	0.534997	-1.088595
C	4.919600	1.285437	0.031504
C	7.097808	1.732757	-0.805964
H	-4.166196	4.553647	2.167145
H	-4.602282	2.855344	2.145578
H	-3.759074	4.561961	-0.243349
H	-5.349124	3.872749	0.028931
H	-2.247103	3.120267	2.929505
H	-1.856442	4.012897	1.466138
H	2.966753	-2.206860	0.630584
H	2.034398	1.005949	1.787848
H	3.040291	-0.619840	-2.038737
H	2.531739	-4.548444	1.184877
H	0.257813	-5.494553	1.031583
H	4.269190	2.035811	1.936797
H	5.260138	0.386987	-1.907943
H	6.770987	2.148813	-1.760786
H	7.375710	0.686535	-0.948957
H	7.971865	2.282547	-0.466437
H	-4.088203	1.454931	-2.080797

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	1.721286
O2	C13	1.297514
O2	H47	1.000738
O3	C14	1.223779
O4	C15	1.234396
O5	C17	1.220743
O6	C29	1.346218
O6	C30	1.416490
N7	C20	1.429694
N7	C18	1.386137
N7	C17	1.364192
N8	C19	1.368997
N8	C16	1.276590
C9	C14	1.458860
C9	C15	1.439765
C9	C13	1.391133
C10	C12	1.519206
C10	H31	1.089025
C10	H32	1.091909
C10	C11	1.518153
C11	H33	1.096736
C11	C13	1.485473
C11	H34	1.090549
C12	C14	1.502853
C12	H36	1.096505
C12	H35	1.089814
C15	C16	1.499710
C16	C17	1.465981
C18	C21	1.394701
C18	C19	1.404952
C19	C22	1.403227
C20	C24	1.381351
C20	C23	1.388132
C21	C25	1.378720
C21	H37	1.080203
C22	C26	1.376074
C23	C27	1.379623
C23	H38	1.082382
C24	H39	1.081873
C24	C28	1.388493
C25	H40	1.081304
C25	C26	1.393361
C26	H41	1.080711
C27	C29	1.397139
C27	H42	1.081969
C28	H43	1.080794
C28	C29	1.392583
C30	H46	1.086979
C30	H45	1.091905
C30	H44	1.091604

Solvation input


CPCM Dielectric	-0.05502002Eh
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	-1794.56838116	Eh
Nuclear Repulsion	3020.76987379	Eh
Electronic Energy	-4815.33825496	Eh
One Electron Energy	-8463.48650023	Eh
Two Electron Energy	3648.14824528	Eh
Potential Energy	-3583.00736997	Eh
Kinetic Energy	1788.43898880	Eh
Virial Ratio	2.00342723
Dispersion correction	-0.024956319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.82583	-16.17884	1.64699
y	24.38252	-23.41382	0.96870
z	4.67945	-3.98907	0.69038
μ [Debye]			5.16403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56838116	Eh
Final Single Point Energy	-1794.59333748
CPCM Dielectric	-0.05502002	Eh
Nuclear Repulsion	3020.76987379	Eh
Dispersion correction	-0.024956319	Eh

Report data

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