indanofan_CONF74_water

Title:	indanofan_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367555
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_CONF74_water
Cl	-2.790097	0.343333	-3.482730
O	0.366247	3.544670	-0.096464
O	2.038173	0.607534	2.583107
O	0.905442	-1.121262	-1.644983
C	0.424734	2.146038	0.152134
C	1.723601	1.502959	-0.292913
C	1.953994	0.073740	0.209218
C	0.421845	3.101056	1.255077
C	3.440665	-0.337695	0.026320
C	-0.828492	1.397259	-0.174410
C	1.637181	-0.104234	1.690983
C	1.069522	-0.976489	-0.455491
C	0.782383	-1.293455	1.848804
C	0.456594	-1.803961	0.599194
C	3.991810	-0.203110	-1.383780
C	-1.208557	1.265091	-1.507338
C	-1.583200	0.787608	0.819862
C	0.278348	-1.857377	3.010082
C	-0.384206	-2.896338	0.463089
C	-2.322594	0.509450	-1.821825
C	-2.696111	0.028021	0.485891
C	-0.566135	-2.949950	2.879860
C	-0.894448	-3.462064	1.622038
C	-3.070888	-0.123414	-0.839200
H	1.757015	1.497906	-1.385919
H	2.556742	2.127198	0.039810
H	-0.481477	3.257019	1.838030
H	1.348128	3.312828	1.781008
H	3.567940	-1.367030	0.372582
H	4.028294	0.289547	0.700749
H	3.462154	-0.821360	-2.106418
H	3.967379	0.826393	-1.737339
H	5.033921	-0.521363	-1.390239
H	-0.628091	1.734202	-2.291913
H	-1.299037	0.894173	1.859083
H	0.524745	-1.456923	3.984673
H	-0.645574	-3.288965	-0.510714
H	-3.273750	-0.455707	1.261505
H	-0.983513	-3.412962	3.763985
H	-1.560999	-4.311546	1.555459
H	-3.934305	-0.719125	-1.101832

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	1.733424
O2	C8	1.423569
O2	C5	1.421757
O3	C11	1.209667
O4	C12	1.209451
C5	C8	1.458955
C5	C6	1.516137
C5	C10	1.495953
C6	H26	1.092933
C6	H25	1.093528
C6	C7	1.532280
C7	C11	1.525671
C7	C9	1.553358
C7	C12	1.525487
C8	H28	1.086025
C8	H27	1.086347
C9	H29	1.093447
C9	C15	1.519953
C9	H30	1.092518
C10	C17	1.389185
C10	C16	1.392341
C11	C13	1.473036
C12	C14	1.474025
C13	C14	1.388625
C13	C18	1.385866
C14	C19	1.385192
C15	H31	1.088565
C15	H33	1.089643
C15	H32	1.088796
C16	H34	1.082850
C16	C20	1.382380
C17	C21	1.388193
C17	H35	1.082629
C18	C22	1.387020
C18	H36	1.082082
C19	H37	1.082017
C19	C23	1.386923
C20	C24	1.387809
C21	C24	1.385372
C21	H38	1.081312
C22	H39	1.081786
C22	C23	1.397199
C23	H40	1.081824
C24	H41	1.081358

Solvation input


CPCM Dielectric	-0.03795331Eh
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	-1458.32075293	Eh
Nuclear Repulsion	2267.53192948	Eh
Electronic Energy	-3725.85268240	Eh
One Electron Energy	-6501.30897886	Eh
Two Electron Energy	2775.45629646	Eh
Potential Energy	-2911.68013567	Eh
Kinetic Energy	1453.35938275	Eh
Virial Ratio	2.00341373
Dispersion correction	-0.027477605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.44012	-16.74358	-0.30346
y	-2.50222	0.36977	-2.13246
z	10.91704	-8.70999	2.20705
μ [Debye]			7.83868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32075293	Eh
Final Single Point Energy	-1458.34823053
CPCM Dielectric	-0.03795331	Eh
Nuclear Repulsion	2267.53192948	Eh
Dispersion correction	-0.027477605	Eh

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