indanofan_CONF34_octanol

Title:	indanofan_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367600
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_CONF34_octanol
Cl	-3.423028	1.427925	2.150508
O	0.938759	1.645785	-2.527407
O	0.634353	0.205869	2.356245
O	2.866269	-0.657197	-1.694790
C	0.524440	1.836584	-1.186057
C	1.630105	1.748192	-0.153120
C	2.009520	0.339621	0.352777
C	0.554155	2.952742	-2.133768
C	3.360111	0.430866	1.083099
C	-0.800543	1.226271	-0.849561
C	0.938032	-0.237264	1.274547
C	2.074477	-0.675956	-0.783965
C	0.363969	-1.432650	0.632391
C	1.025037	-1.689588	-0.562997
C	3.861104	-0.874647	1.681422
C	-1.442894	1.590389	0.330055
C	-1.387840	0.283665	-1.687262
C	-0.688496	-2.226478	1.060074
C	0.655954	-2.752220	-1.372711
C	-2.643285	0.987883	0.665718
C	-2.592171	-0.305386	-1.334779
C	-1.067004	-3.284346	0.247401
C	-0.402485	-3.544248	-0.953352
C	-3.229331	0.034360	-0.151129
H	2.526761	2.201350	-0.582457
H	1.367721	2.358444	0.715201
H	-0.377705	3.320780	-2.554769
H	1.354446	3.686798	-2.074891
H	3.267499	1.187125	1.866596
H	4.094830	0.813681	0.370588
H	4.825994	-0.713797	2.163552
H	3.186982	-1.272276	2.441557
H	4.007312	-1.648673	0.926109
H	-1.005696	2.331190	0.987471
H	-0.902350	-0.008811	-2.607867
H	-1.206224	-2.023266	1.988546
H	1.165387	-2.953154	-2.306258
H	-3.038060	-1.048288	-1.982910
H	-1.891607	-3.919576	0.543167
H	-0.724723	-4.376794	-1.564940
H	-4.162879	-0.435361	0.127483

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	1.733850
O2	C8	1.418100
O2	C5	1.416787
O3	C11	1.207749
O4	C12	1.207016
C5	C8	1.464530
C5	C10	1.497094
C5	C6	1.515674
C6	C7	1.544008
C6	H25	1.092554
C6	H26	1.093268
C7	C9	1.538113
C7	C12	1.525712
C7	C11	1.526612
C8	H28	1.087552
C8	H27	1.086764
C9	H30	1.092717
C9	H29	1.092873
C9	C15	1.520970
C10	C17	1.391103
C10	C16	1.391650
C11	C13	1.473384
C12	C14	1.475670
C13	C18	1.385914
C13	C14	1.389957
C14	C19	1.386018
C15	H33	1.091325
C15	H31	1.090566
C15	H32	1.091034
C16	H34	1.082647
C16	C20	1.384421
C17	H35	1.081090
C17	C21	1.386232
C18	C22	1.386647
C18	H36	1.082311
C19	H37	1.082315
C19	C23	1.386890
C20	C24	1.385603
C21	H38	1.082032
C21	C24	1.386516
C22	H39	1.082111
C22	C23	1.396761
C23	H40	1.082132
C24	H41	1.081561

Solvation input


CPCM Dielectric	-0.03222803Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.33028972	Eh
Nuclear Repulsion	2296.90323626	Eh
Electronic Energy	-3755.23352598	Eh
One Electron Energy	-6560.32749288	Eh
Two Electron Energy	2805.09396690	Eh
Potential Energy	-2911.67810079	Eh
Kinetic Energy	1453.34781107	Eh
Virial Ratio	2.00342828
Dispersion correction	-0.028456348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58203	-17.42136	-0.83934
y	-4.24690	3.53041	-0.71649
z	-4.30632	3.94885	-0.35747
μ [Debye]			2.94851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33028972	Eh
Final Single Point Energy	-1458.35874607
CPCM Dielectric	-0.03222803	Eh
Nuclear Repulsion	2296.90323626	Eh
Dispersion correction	-0.028456348	Eh

Report data

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