indanofan_CONF42_water

Title:	indanofan_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367563
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17ClO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
indanofan_CONF42_water
Cl	-2.989068	0.363375	-3.447782
O	0.213752	3.579264	-0.117564
O	2.330450	0.685842	2.377546
O	0.878895	-1.077607	-1.742835
C	0.334150	2.175953	0.081664
C	1.631523	1.601479	-0.449854
C	1.984878	0.183611	0.021366
C	0.358949	3.096355	1.214130
C	3.445981	-0.116532	-0.383925
C	-0.909155	1.395554	-0.205334
C	1.824169	-0.006671	1.524132
C	1.080013	-0.895925	-0.564133
C	0.962037	-1.178226	1.757964
C	0.528800	-1.695256	0.542952
C	3.956619	-1.498400	-0.006776
C	-1.344971	1.281879	-1.522789
C	-1.604280	0.746360	0.807229
C	0.553137	-1.731095	2.961869
C	-0.326964	-2.783765	0.486337
C	-2.452062	0.503396	-1.805328
C	-2.709930	-0.036831	0.504938
C	-0.305339	-2.818522	2.910656
C	-0.740838	-3.337517	1.688161
C	-3.138659	-0.171650	-0.805634
H	1.602283	1.593815	-1.543565
H	2.449415	2.267341	-0.165182
H	-0.515503	3.201420	1.850010
H	1.305308	3.324710	1.695604
H	4.076002	0.647452	0.076585
H	3.521714	0.026520	-1.464232
H	4.991083	-1.606889	-0.331969
H	3.940441	-1.668795	1.070799
H	3.387477	-2.299967	-0.479893
H	-0.812893	1.784363	-2.320786
H	-1.275260	0.837052	1.834555
H	0.885758	-1.328321	3.909426
H	-0.669428	-3.183330	-0.459019
H	-3.238822	-0.553473	1.294298
H	-0.648413	-3.274397	3.829748
H	-1.414075	-4.184348	1.684814
H	-3.995519	-0.787108	-1.043660

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	C20	1.733677
O2	C8	1.423971
O2	C5	1.422487
O3	C11	1.210046
O4	C12	1.209461
C5	C8	1.459532
C5	C10	1.495727
C5	C6	1.515160
C6	C7	1.535336
C6	H26	1.092409
C6	H25	1.094129
C7	C9	1.545694
C7	C11	1.523266
C7	C12	1.525447
C8	H28	1.086075
C8	H27	1.086300
C9	H30	1.092366
C9	H29	1.092093
C9	C15	1.520708
C10	C16	1.392317
C10	C17	1.389221
C11	C13	1.473258
C12	C14	1.472550
C13	C14	1.389701
C13	C18	1.386453
C14	C19	1.385781
C15	H33	1.090996
C15	H31	1.089787
C15	H32	1.091084
C16	C20	1.382575
C16	H34	1.082773
C17	H35	1.082533
C17	C21	1.388247
C18	H36	1.082002
C18	C22	1.386399
C19	H37	1.081957
C19	C23	1.386475
C20	C24	1.387981
C21	H38	1.081543
C21	C24	1.385490
C22	H39	1.081782
C22	C23	1.397680
C23	H40	1.081842
C24	H41	1.081505

Solvation input


CPCM Dielectric	-0.03839125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.32229599	Eh
Nuclear Repulsion	2268.58696415	Eh
Electronic Energy	-3726.90926014	Eh
One Electron Energy	-6503.27027009	Eh
Two Electron Energy	2776.36100994	Eh
Potential Energy	-2911.67791262	Eh
Kinetic Energy	1453.35561663	Eh
Virial Ratio	2.00341739
Dispersion correction	-0.027761698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80923	-17.10080	-0.29157
y	-5.11415	3.00559	-2.10855
z	13.45752	-11.18897	2.26856
μ [Debye]			7.90714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32229599	Eh
Final Single Point Energy	-1458.35005769
CPCM Dielectric	-0.03839125	Eh
Nuclear Repulsion	2268.58696415	Eh
Dispersion correction	-0.027761698	Eh

Report data

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