fenquinotrione_CONF3_water

Title:	fenquinotrione_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376913
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_CONF3_water
Cl	-2.195691	-4.351372	-0.278918
O	-4.482109	2.299167	1.550428
O	-1.241904	1.141886	-1.631008
O	-3.100538	0.232042	1.882226
O	0.199154	1.445536	1.040156
O	6.017627	2.004078	-0.122684
N	1.079143	-0.493003	0.237197
N	-1.482484	-1.555002	0.271413
C	-2.778581	1.675858	0.054395
C	-3.765999	3.695745	-1.722871
C	-4.139297	3.777045	-0.253249
C	-2.324474	3.243282	-1.881900
C	-3.792487	2.529601	0.475302
C	-2.052750	1.941822	-1.182930
C	-2.454035	0.538086	0.876303
C	-1.275309	-0.323201	0.535282
C	0.045676	0.305531	0.631040
C	0.895345	-1.822147	-0.110554
C	-0.408816	-2.341968	-0.048735
C	2.372478	0.112116	0.167880
C	1.959950	-2.632586	-0.503618
C	-0.605489	-3.696296	-0.358940
C	2.689949	0.894716	-0.935140
C	3.283371	-0.052259	1.193979
C	1.723284	-3.957495	-0.803243
C	0.444417	-4.505653	-0.727673
C	3.920384	1.514867	-1.005814
C	4.526799	0.561991	1.127316
C	4.847541	1.355395	0.027551
C	7.000586	1.869283	0.888856
H	-4.433443	2.998687	-2.233952
H	-3.904869	4.670285	-2.189239
H	-5.199075	3.994521	-0.115334
H	-3.585714	4.590481	0.231298
H	-1.652754	3.986082	-1.434722
H	-2.044343	3.150058	-2.930914
H	2.962848	-2.236694	-0.570240
H	1.971582	1.026363	-1.734619
H	3.034675	-0.662345	2.052883
H	2.549289	-4.587759	-1.102872
H	0.280963	-5.547914	-0.962149
H	4.170566	2.130342	-1.860796
H	5.222005	0.415370	1.942237
H	7.324072	0.832160	1.006107
H	6.648290	2.244744	1.852424
H	7.851726	2.466580	0.571245
H	-4.148125	1.450994	1.962153

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	1.721706
O2	C13	1.297911
O2	H47	1.000230
O3	C14	1.223986
O4	C15	1.234306
O5	C17	1.220878
O6	C29	1.346277
O6	C30	1.416895
N7	C20	1.429577
N7	C18	1.386123
N7	C17	1.364120
N8	C16	1.276668
N8	C19	1.369151
C9	C14	1.458952
C9	C15	1.440621
C9	C13	1.390700
C10	C12	1.519213
C10	H32	1.089271
C10	H31	1.092051
C10	C11	1.518470
C11	H34	1.096776
C11	C13	1.485658
C11	H33	1.090617
C12	C14	1.502062
C12	H35	1.096781
C12	H36	1.089768
C15	C16	1.499168
C16	C17	1.466109
C18	C21	1.394523
C18	C19	1.405301
C19	C22	1.403250
C20	C24	1.381892
C20	C23	1.389210
C21	C25	1.378829
C21	H37	1.080265
C22	C26	1.375982
C23	C27	1.379693
C23	H38	1.082843
C24	H39	1.082484
C24	C28	1.388474
C25	H40	1.081339
C25	C26	1.393445
C26	H41	1.080742
C27	C29	1.397460
C27	H42	1.082772
C28	H43	1.081159
C28	C29	1.393502
C30	H46	1.087235
C30	H44	1.092710
C30	H45	1.092496

Solvation input


CPCM Dielectric	-0.05459461Eh
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	-1794.56797744	Eh
Nuclear Repulsion	3024.92157343	Eh
Electronic Energy	-4819.48955087	Eh
One Electron Energy	-8471.78038950	Eh
Two Electron Energy	3652.29083863	Eh
Potential Energy	-3582.99099954	Eh
Kinetic Energy	1788.42302211	Eh
Virial Ratio	2.00343596
Dispersion correction	-0.025069373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43557	-16.62363	1.81194
y	25.27436	-24.18188	1.09248
z	-4.49724	3.84679	-0.65045
μ [Debye]			5.62635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.56797744	Eh
Final Single Point Energy	-1794.59304681
CPCM Dielectric	-0.05459461	Eh
Nuclear Repulsion	3024.92157343	Eh
Dispersion correction	-0.025069373	Eh

Report data

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