indanofan_CONF40_octanol

Title:	indanofan_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367596
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_CONF40_octanol
Cl	-2.731423	-0.691952	-3.009049
O	0.345168	3.629426	-0.846258
O	1.815476	1.014270	2.356563
O	1.279796	-1.160291	-1.783339
C	0.454866	2.337093	-0.267625
C	1.750760	1.633794	-0.628261
C	1.993642	0.275022	0.047912
C	0.496523	3.536366	0.564302
C	3.506316	-0.038845	-0.014658
C	-0.790146	1.506656	-0.304530
C	1.516572	0.224056	1.493320
C	1.220575	-0.863445	-0.614563
C	0.631252	-0.946492	1.652504
C	0.438938	-1.561374	0.421587
C	3.929486	-1.382742	0.558589
C	-1.180648	0.918302	-1.504785
C	-1.523080	1.257370	0.850057
C	-0.002151	-1.411808	2.794235
C	-0.400966	-2.655812	0.285209
C	-2.276429	0.073972	-1.522430
C	-2.625293	0.416040	0.812569
C	-0.838007	-2.510443	2.663942
C	-1.038268	-3.123094	1.424478
C	-3.008423	-0.187890	-0.373919
H	1.787949	1.480150	-1.711040
H	2.582791	2.298381	-0.385146
H	-0.369495	3.832512	1.150287
H	1.450121	3.873390	0.962210
H	4.026063	0.764274	0.512850
H	3.810658	0.028913	-1.062246
H	5.011788	-1.488822	0.477049
H	3.678224	-1.484294	1.615774
H	3.486480	-2.226234	0.026787
H	-0.621745	1.103756	-2.413668
H	-1.224302	1.703102	1.790232
H	0.141473	-0.932292	3.753808
H	-0.560331	-3.125895	-0.676568
H	-3.185330	0.217832	1.716757
H	-1.351196	-2.899840	3.533449
H	-1.704543	-3.973029	1.356272
H	-3.858660	-0.855782	-0.400771

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	1.733117
O2	C5	1.420202
O2	C8	1.421706
O3	C11	1.207878
O4	C12	1.207337
C5	C6	1.517903
C5	C8	1.460169
C5	C10	1.497011
C6	C7	1.537031
C6	H25	1.094258
C6	H26	1.092271
C7	C11	1.522957
C7	C12	1.527289
C7	C9	1.546160
C8	H28	1.086860
C8	H27	1.086770
C9	H30	1.093003
C9	C15	1.521100
C9	H29	1.092429
C10	C16	1.392575
C10	C17	1.390110
C11	C13	1.476250
C12	C14	1.473658
C13	C14	1.389324
C13	C18	1.386098
C14	C19	1.386302
C15	H31	1.090541
C15	H32	1.091369
C15	H33	1.091122
C16	C20	1.383452
C16	H34	1.082975
C17	C21	1.387125
C17	H35	1.082531
C18	H36	1.082286
C18	C22	1.386589
C19	C23	1.386521
C19	H37	1.082308
C20	C24	1.386890
C21	C24	1.385379
C21	H38	1.081889
C22	C23	1.397039
C22	H39	1.082144
C23	H40	1.082111
C24	H41	1.081528

Solvation input


CPCM Dielectric	-0.03043072Eh
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	-1458.32866477	Eh
Nuclear Repulsion	2303.31768265	Eh
Electronic Energy	-3761.64634741	Eh
One Electron Energy	-6572.71530027	Eh
Two Electron Energy	2811.06895285	Eh
Potential Energy	-2911.68316643	Eh
Kinetic Energy	1453.35450166	Eh
Virial Ratio	2.00342254
Dispersion correction	-0.029074659	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07147	-16.52290	-0.45143
y	-0.57523	-0.85324	-1.42847
z	13.67196	-11.44432	2.22764
μ [Debye]			6.82353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32866477	Eh
Final Single Point Energy	-1458.35773943
CPCM Dielectric	-0.03043072	Eh
Nuclear Repulsion	2303.31768265	Eh
Dispersion correction	-0.029074659	Eh

Report data

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