indanofan_CONF47_octanol

Title:	indanofan_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367593
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_CONF47_octanol
Cl	-3.020306	0.672518	-3.530210
O	0.172020	3.534063	0.093270
O	2.457260	0.588521	2.371149
O	0.777780	-1.062716	-1.709439
C	0.289484	2.121327	0.180074
C	1.593187	1.588719	-0.378735
C	1.974039	0.157936	0.025074
C	0.295846	2.950609	1.382778
C	3.410818	-0.119964	-0.472364
C	-0.949889	1.369863	-0.190836
C	1.899349	-0.074674	1.529837
C	1.038792	-0.907652	-0.541096
C	1.047417	-1.252452	1.778386
C	0.550287	-1.738402	0.575711
C	3.949171	-1.511340	-0.176928
C	-1.381964	1.392171	-1.514642
C	-1.647719	0.619609	0.746257
C	0.710576	-1.843171	2.987356
C	-0.298738	-2.833314	0.536893
C	-2.490422	0.650674	-1.879531
C	-2.758095	-0.120354	0.362972
C	-0.141766	-2.935586	2.953791
C	-0.640600	-3.424510	1.743101
C	-3.185884	-0.115700	-0.954045
H	1.558189	1.630881	-1.471703
H	2.401201	2.255284	-0.067423
H	-0.588820	3.005987	2.011692
H	1.233056	3.141229	1.898328
H	4.064687	0.630121	-0.021406
H	3.425783	0.060569	-1.550072
H	4.964465	-1.600419	-0.563927
H	3.995325	-1.722153	0.892731
H	3.359188	-2.299118	-0.648016
H	-0.848602	1.975905	-2.254650
H	-1.322491	0.602903	1.778663
H	1.095277	-1.464830	3.925576
H	-0.690834	-3.208084	-0.399560
H	-3.291356	-0.712836	1.094562
H	-0.429009	-3.420420	3.877580
H	-1.305999	-4.277887	1.752949
H	-4.045374	-0.699358	-1.255143

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	1.733781
O2	C8	1.420768
O2	C5	1.420266
O3	C11	1.207849
O4	C12	1.207144
C5	C8	1.460906
C5	C10	1.496101
C5	C6	1.515117
C6	H26	1.092754
C6	H25	1.094341
C6	C7	1.534682
C7	C9	1.545641
C7	C11	1.524466
C7	C12	1.526667
C8	H28	1.086504
C8	H27	1.086846
C9	H29	1.092490
C9	H30	1.092827
C9	C15	1.520866
C10	C17	1.388521
C10	C16	1.392713
C11	C13	1.474695
C12	C14	1.475141
C13	C14	1.389141
C13	C18	1.387090
C14	C19	1.386067
C15	H33	1.091145
C15	H31	1.090195
C15	H32	1.091212
C16	H34	1.082974
C16	C20	1.382621
C17	H35	1.082550
C17	C21	1.388304
C18	H36	1.082309
C18	C22	1.385996
C19	H37	1.082190
C19	C23	1.386117
C20	C24	1.388352
C21	H38	1.081955
C21	C24	1.384759
C22	H39	1.082108
C22	C23	1.397731
C23	H40	1.082176
C24	H41	1.081684

Solvation input


CPCM Dielectric	-0.03151790Eh
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	-1458.33037608	Eh
Nuclear Repulsion	2258.28695325	Eh
Electronic Energy	-3716.61732933	Eh
One Electron Energy	-6482.53516363	Eh
Two Electron Energy	2765.91783430	Eh
Potential Energy	-2911.67836796	Eh
Kinetic Energy	1453.34799188	Eh
Virial Ratio	2.00342821
Dispersion correction	-0.027373183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.82611	-17.04412	-0.21801
y	-6.33586	4.23335	-2.10251
z	13.17519	-11.12507	2.05012
μ [Debye]			7.48474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33037608	Eh
Final Single Point Energy	-1458.35774926
CPCM Dielectric	-0.0315179	Eh
Nuclear Repulsion	2258.28695325	Eh
Dispersion correction	-0.027373183	Eh

Report data

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