indanofan_CONF33_octanol

Title:	indanofan_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367601
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_CONF33_octanol
Cl	-3.406838	1.550688	2.179530
O	0.917437	1.508269	-2.539447
O	0.624462	0.174683	2.344361
O	2.937831	-0.681145	-1.658578
C	0.508562	1.771345	-1.209523
C	1.617112	1.723030	-0.177625
C	2.018159	0.329750	0.355282
C	0.547204	2.837263	-2.213847
C	3.352651	0.460555	1.105518
C	-0.823134	1.196213	-0.839366
C	0.939167	-0.257259	1.261410
C	2.116347	-0.691589	-0.774484
C	0.373051	-1.446890	0.601652
C	1.053815	-1.697760	-0.584069
C	3.875760	-0.827552	1.721864
C	-1.440125	1.603922	0.339335
C	-1.446859	0.251251	-1.647890
C	-0.690080	-2.239241	1.004796
C	0.691482	-2.750087	-1.410304
C	-2.653500	1.044868	0.702282
C	-2.663329	-0.294485	-1.268205
C	-1.061118	-3.287082	0.175997
C	-0.379006	-3.539080	-1.016618
C	-3.276899	0.090948	-0.085986
H	2.507282	2.177460	-0.618900
H	1.349476	2.348596	0.677862
H	-0.381824	3.192425	-2.651699
H	1.355299	3.564741	-2.194150
H	3.228889	1.219901	1.881677
H	4.089629	0.856799	0.402798
H	4.053318	-1.602730	0.974610
H	4.828151	-0.639701	2.218647
H	3.198720	-1.236261	2.473412
H	-0.976694	2.348545	0.973832
H	-0.981238	-0.073415	-2.568012
H	-1.221759	-2.041907	1.926618
H	1.216791	-2.945958	-2.336147
H	-3.137906	-1.038958	-1.893834
H	-1.893968	-3.920477	0.452067
H	-0.695984	-4.363507	-1.641876
H	-4.220422	-0.344634	0.213734

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	1.733676
O2	C8	1.417502
O2	C5	1.416010
O3	C11	1.207641
O4	C12	1.206883
C5	C8	1.465040
C5	C10	1.497066
C5	C6	1.515266
C6	C7	1.544687
C6	H25	1.092535
C6	H26	1.093078
C7	C9	1.536500
C7	C12	1.526154
C7	C11	1.526392
C8	H28	1.087488
C8	H27	1.086714
C9	H30	1.092685
C9	H29	1.092861
C9	C15	1.520771
C10	C17	1.391293
C10	C16	1.391489
C11	C13	1.473428
C12	C14	1.475673
C13	C18	1.385855
C13	C14	1.390075
C14	C19	1.386125
C15	H31	1.091245
C15	H32	1.090472
C15	H33	1.090986
C16	H34	1.082505
C16	C20	1.384395
C17	H35	1.081127
C17	C21	1.386286
C18	H36	1.082303
C18	C22	1.386560
C19	H37	1.082359
C19	C23	1.386883
C20	C24	1.385625
C21	H38	1.082070
C21	C24	1.386603
C22	C23	1.396822
C22	H39	1.082147
C23	H40	1.082175
C24	H41	1.081573

Solvation input


CPCM Dielectric	-0.03218601Eh
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	-1458.33034109	Eh
Nuclear Repulsion	2294.58427795	Eh
Electronic Energy	-3752.91461904	Eh
One Electron Energy	-6555.68943290	Eh
Two Electron Energy	2802.77481386	Eh
Potential Energy	-2911.68264237	Eh
Kinetic Energy	1453.35230128	Eh
Virial Ratio	2.00342521
Dispersion correction	-0.028316823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39957	-17.27991	-0.88034
y	-4.40079	3.73443	-0.66636
z	-4.48469	4.03314	-0.45155
μ [Debye]			3.03204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33034109	Eh
Final Single Point Energy	-1458.35865791
CPCM Dielectric	-0.03218601	Eh
Nuclear Repulsion	2294.58427795	Eh
Dispersion correction	-0.028316823	Eh

Report data

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