fenquinotrione_CONF11_water

Title:	fenquinotrione_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376917
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_CONF11_water
Cl	-2.172560	-4.447006	-0.255074
O	-4.526473	2.267685	1.432527
O	-1.255649	1.063168	-1.696079
O	-3.247654	0.118100	1.718466
O	0.123265	1.410971	0.990125
O	5.898910	2.080599	-0.250235
N	1.043852	-0.542691	0.278752
N	-1.504761	-1.630130	0.254901
C	-2.783150	1.634490	-0.015126
C	-2.825579	4.264707	-1.082938
C	-4.032956	3.805819	-0.284187
C	-2.348828	3.152030	-1.998519
C	-3.771041	2.516771	0.405447
C	-2.051067	1.881243	-1.251651
C	-2.524186	0.459886	0.779773
C	-1.321412	-0.389677	0.498394
C	-0.009814	0.256670	0.618166
C	0.887580	-1.885831	-0.020470
C	-0.413764	-2.415358	-0.000468
C	2.324175	0.084863	0.177779
C	1.979293	-2.702549	-0.313562
C	-0.585191	-3.781222	-0.275651
C	2.764486	0.510220	-1.068778
C	3.091203	0.309800	1.304416
C	1.767405	-4.038713	-0.578574
C	0.488471	-4.592677	-0.560986
C	3.974163	1.163923	-1.183662
C	4.305300	0.974718	1.199077
C	4.748307	1.411643	-0.047502
C	6.687724	2.425798	0.875370
H	-3.084850	5.146487	-1.667093
H	-2.023377	4.556439	-0.401792
H	-4.892954	3.654526	-0.947158
H	-4.338102	4.547749	0.455439
H	-1.460692	3.441825	-2.561036
H	-3.126532	2.917543	-2.734806
H	2.982919	-2.303074	-0.326747
H	2.158190	0.335891	-1.948484
H	2.747893	-0.023687	2.274954
H	2.612974	-4.674430	-0.801945
H	0.345285	-5.643277	-0.769809
H	4.320546	1.499968	-2.152549
H	4.882489	1.145731	2.096957
H	7.057633	1.542419	1.401011
H	6.137719	3.055541	1.578494
H	7.537499	2.986714	0.494284
H	-4.278995	1.370019	1.792925

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	1.721462
O2	C13	1.299082
O2	H47	0.998467
O3	C14	1.224521
O4	C15	1.233438
O5	C17	1.220030
O6	C29	1.346288
O6	C30	1.417172
N7	C20	1.429422
N7	C18	1.384911
N7	C17	1.365427
N8	C16	1.277352
N8	C19	1.368236
C9	C14	1.458021
C9	C15	1.441742
C9	C13	1.389687
C10	C12	1.517771
C10	H31	1.089034
C10	C11	1.518664
C10	H32	1.092060
C11	H33	1.096365
C11	C13	1.485207
C11	H34	1.091156
C12	C14	1.503786
C12	H35	1.090501
C12	H36	1.096324
C15	C16	1.499199
C16	C17	1.467106
C18	C21	1.394550
C18	C19	1.405096
C19	C22	1.403815
C20	C24	1.381390
C20	C23	1.388779
C21	C25	1.378572
C21	H37	1.080287
C22	C26	1.375727
C23	H38	1.082529
C23	C27	1.379799
C24	H39	1.082136
C24	C28	1.388252
C25	H40	1.081211
C25	C26	1.393864
C26	H41	1.080680
C27	H42	1.082428
C27	C29	1.396969
C28	H43	1.081009
C28	C29	1.393240
C30	H46	1.087185
C30	H45	1.092458
C30	H44	1.092469

Solvation input


CPCM Dielectric	-0.05487968Eh
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	-1794.56746650	Eh
Nuclear Repulsion	3029.26052552	Eh
Electronic Energy	-4823.82799203	Eh
One Electron Energy	-8480.55454849	Eh
Two Electron Energy	3656.72655646	Eh
Potential Energy	-3582.99685400	Eh
Kinetic Energy	1788.42938750	Eh
Virial Ratio	2.00343211
Dispersion correction	-0.025046778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.99865	-17.20500	1.79365
y	27.90687	-26.53172	1.37515
z	-3.41911	2.98675	-0.43236
μ [Debye]			5.84899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.5674665	Eh
Final Single Point Energy	-1794.59251328
CPCM Dielectric	-0.05487968	Eh
Nuclear Repulsion	3029.26052552	Eh
Dispersion correction	-0.025046778	Eh

Report data

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