indanofan_CONF10_octanol

Title:	indanofan_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367619
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_CONF10_octanol
Cl	-3.761972	-0.688285	0.174042
O	0.461303	3.714600	0.202606
O	1.365701	0.257498	2.632183
O	1.649717	-0.551393	-1.995337
C	0.495658	2.295924	0.214495
C	1.889379	1.727306	0.031204
C	2.029234	0.223662	0.288205
C	0.171272	3.047581	1.423021
C	3.521683	-0.159340	0.483936
C	-0.600764	1.632290	-0.559053
C	1.290544	-0.248868	1.538253
C	1.433895	-0.652178	-0.811582
C	0.483293	-1.431045	1.185307
C	0.563680	-1.663157	-0.181122
C	4.462137	0.261189	-0.634198
C	-1.582729	0.896878	0.093810
C	-0.611481	1.710694	-1.949260
C	-0.309456	-2.219648	2.004051
C	-0.148476	-2.689393	-0.780470
C	-2.548526	0.235709	-0.649275
C	-1.584909	1.047097	-2.676309
C	-1.020025	-3.251834	1.410053
C	-0.942938	-3.481938	0.034594
C	-2.560249	0.297207	-2.032282
H	2.223478	1.936126	-0.988951
H	2.572710	2.262184	0.695763
H	-0.858524	3.117239	1.763996
H	0.917361	3.148353	2.206585
H	3.595087	-1.240060	0.635276
H	3.848763	0.304751	1.417941
H	4.210940	-0.191888	-1.592257
H	4.485718	1.342441	-0.768634
H	5.476341	-0.052683	-0.385097
H	-1.589548	0.831270	1.174560
H	0.149497	2.281394	-2.466569
H	-0.377733	-2.035148	3.068521
H	-0.094138	-2.863905	-1.847335
H	-1.588070	1.105503	-3.756882
H	-1.652476	-3.886223	2.017268
H	-1.518101	-4.289567	-0.398935
H	-3.315247	-0.226245	-2.603273

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	1.733224
O2	C8	1.420720
O2	C5	1.419142
O3	C11	1.207782
O4	C12	1.207482
C5	C8	1.459709
C5	C6	1.516371
C5	C10	1.496973
C6	H25	1.093592
C6	H26	1.093012
C6	C7	1.531847
C7	C9	1.553192
C7	C11	1.526947
C7	C12	1.526780
C8	H28	1.086635
C8	H27	1.087012
C9	H29	1.093731
C9	H30	1.093036
C9	C15	1.520369
C10	C17	1.392457
C10	C16	1.389718
C11	C13	1.474370
C12	C14	1.475409
C13	C14	1.388332
C13	C18	1.385889
C14	C19	1.385476
C15	H32	1.089833
C15	H33	1.090494
C15	H31	1.089154
C16	C20	1.386392
C16	H34	1.082761
C17	C21	1.384386
C17	H35	1.082772
C18	H36	1.082496
C18	C22	1.386777
C19	C23	1.386949
C19	H37	1.082408
C20	C24	1.384423
C21	H38	1.082155
C21	C24	1.388666
C22	H39	1.082199
C22	C23	1.396702
C23	H40	1.082139
C24	H41	1.081691

Solvation input


CPCM Dielectric	-0.02924057Eh
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	-1458.32882377	Eh
Nuclear Repulsion	2295.56669880	Eh
Electronic Energy	-3753.89552258	Eh
One Electron Energy	-6557.26615724	Eh
Two Electron Energy	2803.37063467	Eh
Potential Energy	-2911.67679126	Eh
Kinetic Energy	1453.34796749	Eh
Virial Ratio	2.00342716
Dispersion correction	-0.028384592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90755	-21.04147	-0.13392
y	2.30246	-4.08053	-1.77807
z	-1.89068	2.03560	0.14492
μ [Debye]			4.54725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32882377	Eh
Final Single Point Energy	-1458.35720836
CPCM Dielectric	-0.02924057	Eh
Nuclear Repulsion	2295.5666988	Eh
Dispersion correction	-0.028384592	Eh

Report data

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