indanofan_CONF42_octanol

Title:	indanofan_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367594
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_CONF42_octanol
Cl	-2.999542	0.374915	-3.450720
O	0.216214	3.573337	-0.128735
O	2.324347	0.684900	2.382245
O	0.884375	-1.083687	-1.738416
C	0.332818	2.173576	0.078388
C	1.631680	1.596210	-0.447205
C	1.987487	0.179374	0.025651
C	0.355618	3.103125	1.204454
C	3.449252	-0.116471	-0.379191
C	-0.911886	1.394760	-0.208428
C	1.824285	-0.008912	1.529205
C	1.083571	-0.901311	-0.562015
C	0.963320	-1.184066	1.761856
C	0.531953	-1.701682	0.546925
C	3.966337	-1.497263	-0.007556
C	-1.348196	1.282142	-1.525716
C	-1.611896	0.751136	0.804195
C	0.556622	-1.740065	2.965369
C	-0.319536	-2.793673	0.490274
C	-2.462280	0.513562	-1.808422
C	-2.725452	-0.020863	0.502766
C	-0.297541	-2.830727	2.914081
C	-0.731357	-3.350285	1.691349
C	-3.156026	-0.152101	-0.807366
H	1.605057	1.587231	-1.541205
H	2.447659	2.264931	-0.163130
H	-0.520889	3.215279	1.837059
H	1.300310	3.332005	1.690193
H	4.078150	0.647633	0.083309
H	3.525444	0.029247	-1.459438
H	5.001234	-1.599867	-0.334226
H	3.953385	-1.672198	1.069593
H	3.401706	-2.300386	-0.483855
H	-0.812786	1.780827	-2.324130
H	-1.282530	0.839677	1.831679
H	0.889321	-1.336413	3.913015
H	-0.660183	-3.193012	-0.456235
H	-3.259477	-0.531557	1.292989
H	-0.638036	-3.289148	3.833356
H	-1.400984	-4.200507	1.687119
H	-4.019885	-0.758550	-1.044574

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	1.733498
O2	C8	1.420537
O2	C5	1.419798
O3	C11	1.207938
O4	C12	1.207004
C5	C8	1.460344
C5	C10	1.496030
C5	C6	1.515468
C6	C7	1.535453
C6	H26	1.092569
C6	H25	1.094361
C7	C9	1.545373
C7	C11	1.524061
C7	C12	1.526531
C8	H28	1.086633
C8	H27	1.086753
C9	H30	1.092691
C9	H29	1.092371
C9	C15	1.520551
C10	C16	1.392227
C10	C17	1.389126
C11	C13	1.475254
C12	C14	1.474661
C13	C14	1.389266
C13	C18	1.386716
C14	C19	1.385889
C15	H33	1.091181
C15	H31	1.090070
C15	H32	1.091339
C16	C20	1.382686
C16	H34	1.082966
C17	H35	1.082610
C17	C21	1.388110
C18	H36	1.082431
C18	C22	1.386279
C19	H37	1.082308
C19	C23	1.386360
C20	C24	1.387986
C21	H38	1.081870
C21	C24	1.385303
C22	H39	1.082198
C22	C23	1.397573
C23	H40	1.082264
C24	H41	1.081804

Solvation input


CPCM Dielectric	-0.03124497Eh
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	-1458.33018469	Eh
Nuclear Repulsion	2266.16879683	Eh
Electronic Energy	-3724.49898152	Eh
One Electron Energy	-6498.33513750	Eh
Two Electron Energy	2773.83615598	Eh
Potential Energy	-2911.68223589	Eh
Kinetic Energy	1453.35205121	Eh
Virial Ratio	2.00342528
Dispersion correction	-0.027649020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.85885	-17.09927	-0.24042
y	-5.11222	3.14545	-1.96677
z	13.45627	-11.34225	2.11402
μ [Debye]			7.36467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33018469	Eh
Final Single Point Energy	-1458.35783371
CPCM Dielectric	-0.03124497	Eh
Nuclear Repulsion	2266.16879683	Eh
Dispersion correction	-0.027649020	Eh

Report data

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