indanofan_CONF37_octanol

Title:	indanofan_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367598
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_CONF37_octanol
Cl	-3.347352	4.284695	1.005008
O	0.072027	-0.180258	-1.974579
O	0.193841	-0.458762	1.981221
O	3.206532	-0.666923	-1.633790
C	-0.011777	0.974853	-1.159712
C	1.231421	1.260825	-0.329529
C	1.871788	0.010202	0.285388
C	0.053563	1.085301	-2.618675
C	3.030181	0.438697	1.208720
C	-1.337550	1.181690	-0.496478
C	0.872951	-0.842940	1.059364
C	2.391429	-0.943865	-0.787152
C	0.891737	-2.207643	0.500729
C	1.775902	-2.268141	-0.569336
C	3.787826	-0.701425	1.872830
C	-1.686235	2.464869	-0.086028
C	-2.224072	0.131495	-0.295733
C	0.172561	-3.323729	0.902998
C	1.974750	-3.445172	-1.272985
C	-2.913519	2.678149	0.516646
C	-3.445645	0.363256	0.321075
C	0.365945	-4.502477	0.199660
C	1.257081	-4.562766	-0.874713
C	-3.804507	1.637342	0.731355
H	1.989125	1.754795	-0.941557
H	0.983484	1.957538	0.473040
H	-0.845953	1.309254	-3.185662
H	0.985404	1.390877	-3.087424
H	2.616526	1.099796	1.973849
H	3.719805	1.043905	0.615199
H	4.582780	-0.297906	2.500443
H	3.149610	-1.307591	2.517936
H	4.260565	-1.367236	1.148914
H	-1.006582	3.293022	-0.245775
H	-1.968333	-0.871249	-0.611654
H	-0.517286	-3.278668	1.735888
H	2.662545	-3.492417	-2.107407
H	-4.130461	-0.458576	0.484518
H	-0.179398	-5.392871	0.483996
H	1.384521	-5.498595	-1.402987
H	-4.759744	1.814441	1.206923

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	1.734272
O2	C5	1.416091
O2	C8	1.420155
O3	C11	1.207727
O4	C12	1.207429
C5	C8	1.464596
C5	C10	1.496775
C5	C6	1.522013
C6	H26	1.091329
C6	C7	1.533705
C6	H25	1.092108
C7	C11	1.524653
C7	C9	1.542084
C7	C12	1.526634
C8	H27	1.086627
C8	H28	1.086936
C9	H30	1.092760
C9	H29	1.092513
C9	C15	1.521495
C10	C16	1.391617
C10	C17	1.388931
C11	C13	1.474734
C12	C14	1.476491
C13	C14	1.389405
C13	C18	1.387329
C14	C19	1.385664
C15	H33	1.091257
C15	H32	1.091292
C15	H31	1.090265
C16	C20	1.383810
C16	H34	1.083183
C17	H35	1.081991
C17	C21	1.387950
C18	H36	1.082416
C18	C22	1.386192
C19	H37	1.082384
C19	C23	1.386609
C20	C24	1.386809
C21	H38	1.082171
C21	C24	1.385787
C22	H39	1.082149
C22	C23	1.397153
C23	H40	1.082169
C24	H41	1.081668

Solvation input


CPCM Dielectric	-0.03009485Eh
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	-1458.33052034	Eh
Nuclear Repulsion	2200.71391101	Eh
Electronic Energy	-3659.04443135	Eh
One Electron Energy	-6368.26267500	Eh
Two Electron Energy	2709.21824365	Eh
Potential Energy	-2911.67645768	Eh
Kinetic Energy	1453.34593734	Eh
Virial Ratio	2.00342973
Dispersion correction	-0.024680612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.62847	-16.61384	0.01463
y	-13.37235	12.05595	-1.31641
z	0.06914	-0.43476	-0.36562
μ [Debye]			3.47290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33052034	Eh
Final Single Point Energy	-1458.35520095
CPCM Dielectric	-0.03009485	Eh
Nuclear Repulsion	2200.71391101	Eh
Dispersion correction	-0.024680612	Eh

Report data

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