fenquinotrione_CONF10_water

Title:	fenquinotrione_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376918
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_CONF10_water
Cl	-2.222076	-4.308124	0.200231
O	-4.466219	2.332152	-1.552709
O	-1.273282	1.140611	1.664093
O	-3.026110	0.318132	-1.923246
O	0.240118	1.506705	-0.933376
O	6.076615	1.918737	0.244013
N	1.103926	-0.485715	-0.253883
N	-1.469825	-1.513802	-0.306172
C	-2.791951	1.691843	-0.031304
C	-3.886151	3.607604	1.793878
C	-4.217254	3.742544	0.318293
C	-2.436638	3.191234	1.976845
C	-3.815868	2.535874	-0.448930
C	-2.105288	1.928093	1.233583
C	-2.420528	0.592876	-0.882822
C	-1.249425	-0.277409	-0.536149
C	0.077017	0.345005	-0.596306
C	0.907636	-1.827476	0.032147
C	-0.405385	-2.324307	-0.017488
C	2.406807	0.095983	-0.157293
C	1.971468	-2.673497	0.344048
C	-0.618065	-3.685070	0.251726
C	2.856086	0.542296	1.078519
C	3.195704	0.242983	-1.282038
C	1.720208	-4.004830	0.599615
C	0.428237	-4.525352	0.555774
C	4.095480	1.139654	1.184124
C	4.441523	0.848041	-1.185843
C	4.894013	1.305315	0.049985
C	6.889853	2.192792	-0.883537
H	-4.068810	4.555914	2.296975
H	-4.546613	2.869233	2.252661
H	-3.670004	4.588526	-0.114656
H	-5.277445	3.939242	0.155293
H	-2.182903	3.063221	3.028960
H	-1.776681	3.971853	1.579993
H	2.984358	-2.299743	0.381026
H	2.235540	0.426775	1.957705
H	2.846284	-0.108016	-2.244178
H	2.544612	-4.662586	0.838113
H	0.253107	-5.572294	0.758793
H	4.448786	1.492171	2.144555
H	5.036411	0.954955	-2.082085
H	7.226983	1.277695	-1.375733
H	7.759143	2.730026	-0.512109
H	6.373968	2.821629	-1.612717
H	-4.094289	1.510706	-1.988135

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	1.721540
O2	C13	1.297223
O2	H47	1.001350
O3	C14	1.223806
O4	C15	1.234786
O5	C17	1.220559
O6	C29	1.346284
O6	C30	1.416980
N7	C20	1.430105
N7	C18	1.385881
N7	C17	1.364511
N8	C19	1.368682
N8	C16	1.276767
C9	C14	1.458513
C9	C15	1.439016
C9	C13	1.391117
C10	C12	1.519187
C10	H31	1.088927
C10	H32	1.091734
C10	C11	1.518285
C11	H33	1.096637
C11	C13	1.485192
C11	H34	1.090534
C12	C14	1.502583
C12	H36	1.096540
C12	H35	1.089823
C15	C16	1.499687
C16	C17	1.466447
C18	C21	1.394551
C18	C19	1.404752
C19	C22	1.403348
C20	C24	1.381672
C20	C23	1.388625
C21	C25	1.378729
C21	H37	1.080280
C22	C26	1.375960
C23	H38	1.082308
C23	C27	1.379886
C24	H39	1.082131
C24	C28	1.388313
C25	H40	1.081280
C25	C26	1.393576
C26	H41	1.080729
C27	H42	1.082368
C27	C29	1.396914
C28	H43	1.081005
C28	C29	1.393240
C30	H45	1.087311
C30	H46	1.092372
C30	H44	1.092390

Solvation input


CPCM Dielectric	-0.05497279Eh
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	-1794.56803109	Eh
Nuclear Repulsion	3020.23339220	Eh
Electronic Energy	-4814.80142329	Eh
One Electron Energy	-8462.47179730	Eh
Two Electron Energy	3647.67037401	Eh
Potential Energy	-3583.00251433	Eh
Kinetic Energy	1788.43448324	Eh
Virial Ratio	2.00342956
Dispersion correction	-0.024858086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60967	-15.99524	1.61443
y	25.66519	-24.47037	1.19482
z	4.62606	-4.10951	0.51656
μ [Debye]			5.27129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56803109	Eh
Final Single Point Energy	-1794.59288917
CPCM Dielectric	-0.05497279	Eh
Nuclear Repulsion	3020.2333922	Eh
Dispersion correction	-0.024858086	Eh

Report data

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