indanofan_CONF26_octanol

Title:	indanofan_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367606
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_CONF26_octanol
Cl	-3.339121	3.086181	1.915593
O	0.520281	0.518816	-2.481603
O	0.252124	-0.047959	2.022602
O	3.279825	-0.748877	-1.513163
C	0.275747	1.320295	-1.341506
C	1.461376	1.486374	-0.413387
C	1.937946	0.197524	0.282496
C	0.327893	1.911187	-2.680534
C	3.110560	0.537486	1.215120
C	-1.065437	1.120695	-0.705655
C	0.817997	-0.495087	1.054302
C	2.349402	-0.848054	-0.750706
C	0.561330	-1.804415	0.426247
C	1.442497	-2.004878	-0.628652
C	3.700988	-0.648052	1.962844
C	-1.536786	2.074861	0.191348
C	-1.838152	-0.000245	-0.982244
C	-0.400539	-2.749503	0.751546
C	1.393127	-3.157749	-1.398600
C	-2.761324	1.886967	0.805135
C	-3.062671	-0.173721	-0.351522
C	-0.456839	-3.900143	-0.018405
C	0.428953	-4.101349	-1.081922
C	-3.535642	0.764281	0.551439
H	2.307795	1.891012	-0.973849
H	1.223506	2.225612	0.354826
H	-0.596689	2.192599	-3.177250
H	1.206392	2.473695	-2.985564
H	2.763490	1.288494	1.929083
H	3.886254	1.019430	0.615360
H	4.103596	-1.407706	1.290389
H	4.524300	-0.314859	2.595287
H	2.974257	-1.133007	2.616934
H	-0.952539	2.959703	0.411066
H	-1.489229	-0.747593	-1.682144
H	-1.088512	-2.590828	1.572008
H	2.079607	-3.314899	-2.220630
H	-3.655325	-1.054888	-0.560286
H	-1.196537	-4.658398	0.203401
H	0.357946	-5.011325	-1.663539
H	-4.488693	0.625286	1.044126

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	1.733517
O2	C5	1.414916
O2	C8	1.419607
O3	C11	1.207369
O4	C12	1.207006
C5	C8	1.464537
C5	C10	1.497639
C5	C6	1.514828
C6	C7	1.540294
C6	H25	1.092829
C6	H26	1.092340
C7	C9	1.536355
C7	C12	1.526445
C7	C11	1.526329
C8	H27	1.086633
C8	H28	1.086839
C9	H30	1.092558
C9	H29	1.092801
C9	C15	1.520920
C10	C16	1.391839
C10	C17	1.389279
C11	C13	1.474677
C12	C14	1.474997
C13	C14	1.389047
C13	C18	1.387156
C14	C19	1.387216
C15	H32	1.090341
C15	H31	1.091496
C15	H33	1.091400
C16	C20	1.382582
C16	H34	1.082851
C17	H35	1.081728
C17	C21	1.388291
C18	C22	1.385629
C18	H36	1.082424
C19	C23	1.385748
C19	H37	1.082444
C20	C24	1.387211
C21	H38	1.082255
C21	C24	1.385239
C22	C23	1.398635
C22	H39	1.082267
C23	H40	1.082302
C24	H41	1.081835

Solvation input


CPCM Dielectric	-0.03181741Eh
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	-1458.33146113	Eh
Nuclear Repulsion	2250.48426805	Eh
Electronic Energy	-3708.81572918	Eh
One Electron Energy	-6467.72949402	Eh
Two Electron Energy	2758.91376484	Eh
Potential Energy	-2911.68409370	Eh
Kinetic Energy	1453.35263257	Eh
Virial Ratio	2.00342575
Dispersion correction	-0.026441272	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.91909	-16.43694	-0.51785
y	-9.20002	8.21939	-0.98063
z	-3.12066	2.55999	-0.56068
μ [Debye]			3.15855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33146113	Eh
Final Single Point Energy	-1458.3579024
CPCM Dielectric	-0.03181741	Eh
Nuclear Repulsion	2250.48426805	Eh
Dispersion correction	-0.026441272	Eh

Report data

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