indanofan_CONF20_octanol

Title:	indanofan_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367610
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_CONF20_octanol
Cl	-3.698475	-0.769413	0.156427
O	0.496789	3.689301	0.375620
O	1.660624	0.084672	2.474042
O	1.315157	-0.420156	-2.189189
C	0.505976	2.275745	0.245316
C	1.873868	1.709100	-0.079747
C	2.017937	0.192510	0.063856
C	0.270122	2.906944	1.540661
C	3.504096	-0.237685	-0.091570
C	-0.652693	1.714927	-0.516093
C	1.462923	-0.362897	1.369336
C	1.257105	-0.604348	-0.998071
C	0.629710	-1.540955	1.055062
C	0.497720	-1.671554	-0.321049
C	4.484357	0.344354	0.914345
C	-1.556686	0.864818	0.107460
C	-0.804042	2.009300	-1.868347
C	-0.015308	-2.407938	1.923427
C	-0.282441	-2.671203	-0.880122
C	-2.587793	0.303538	-0.630299
C	-1.843699	1.446702	-2.588577
C	-0.796172	-3.411279	1.369450
C	-0.930591	-3.539316	-0.014879
C	-2.742390	0.581111	-1.977324
H	2.138979	1.977122	-1.107606
H	2.602471	2.202382	0.565452
H	-0.736078	2.951122	1.949491
H	1.064672	2.922477	2.281521
H	3.812520	0.046448	-1.100940
H	3.558499	-1.329319	-0.050449
H	5.479583	-0.050697	0.706417
H	4.554568	1.429999	0.851121
H	4.243137	0.079636	1.942758
H	-1.455822	0.637218	1.161225
H	-0.103985	2.671829	-2.362172
H	0.080660	-2.305561	2.996620
H	-0.391098	-2.767273	-1.952688
H	-1.960599	1.675668	-3.639660
H	-1.317405	-4.104536	2.016571
H	-1.554689	-4.328048	-0.414145
H	-3.549459	0.137885	-2.545108

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	1.733141
O2	C8	1.421542
O2	C5	1.419579
O3	C11	1.208213
O4	C12	1.206673
C5	C8	1.460123
C5	C6	1.515876
C5	C10	1.495585
C6	C7	1.530171
C6	H25	1.094812
C6	H26	1.091087
C7	C11	1.523416
C7	C9	1.554958
C7	C12	1.530208
C8	H28	1.086473
C8	H27	1.086983
C9	H30	1.093762
C9	H29	1.093016
C9	C15	1.520377
C10	C17	1.392176
C10	C16	1.388779
C11	C13	1.476764
C12	C14	1.474433
C13	C14	1.388582
C13	C18	1.386278
C14	C19	1.385825
C15	H32	1.089749
C15	H33	1.088989
C15	H31	1.090768
C16	C20	1.386544
C16	H34	1.082772
C17	C21	1.384245
C17	H35	1.082999
C18	H36	1.082328
C18	C22	1.386843
C19	C23	1.386493
C19	H37	1.082328
C20	C24	1.383988
C21	H38	1.082066
C21	C24	1.389433
C22	H39	1.082153
C22	C23	1.396721
C23	H40	1.082132
C24	H41	1.081752

Solvation input


CPCM Dielectric	-0.02964949Eh
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	-1458.32880955	Eh
Nuclear Repulsion	2287.60322112	Eh
Electronic Energy	-3745.93203067	Eh
One Electron Energy	-6541.37129926	Eh
Two Electron Energy	2795.43926860	Eh
Potential Energy	-2911.67270388	Eh
Kinetic Energy	1453.34389433	Eh
Virial Ratio	2.00342996
Dispersion correction	-0.028016346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.78224	-20.86374	-0.08150
y	2.68382	-4.47439	-1.79058
z	0.98010	-0.87968	0.10042
μ [Debye]			4.56314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32880955	Eh
Final Single Point Energy	-1458.3568259
CPCM Dielectric	-0.02964949	Eh
Nuclear Repulsion	2287.60322112	Eh
Dispersion correction	-0.028016346	Eh

Report data

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