indanofan_CONF5_octanol

Title:	indanofan_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367592
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_CONF5_octanol
Cl	-3.718801	-0.801977	0.221156
O	0.297355	3.779910	0.181143
O	1.662148	0.366538	2.533025
O	1.600542	-0.441997	-2.105888
C	0.402910	2.364403	0.150982
C	1.814300	1.875932	-0.107970
C	2.071699	0.381929	0.135163
C	0.099490	3.068240	1.393901
C	3.599223	0.144436	0.129587
C	-0.693090	1.666977	-0.591586
C	1.475833	-0.122006	1.444083
C	1.429886	-0.523034	-0.913516
C	0.641323	-1.303032	1.151897
C	0.609596	-1.531969	-0.218621
C	4.042950	-1.295317	0.336882
C	-1.614499	0.877139	0.084852
C	-0.763755	1.771238	-1.978172
C	-0.073295	-2.103577	2.029886
C	-0.135728	-2.568022	-0.759207
C	-2.581620	0.190007	-0.632410
C	-1.736433	1.079081	-2.679192
C	-0.821159	-3.140331	1.493496
C	-0.853938	-3.368357	0.115689
C	-2.651470	0.274864	-2.012227
H	2.088856	2.098652	-1.143578
H	2.498292	2.446847	0.524003
H	-0.914883	3.077829	1.783102
H	0.876682	3.186514	2.143998
H	4.031170	0.776362	0.908729
H	3.983398	0.516259	-0.823294
H	3.681656	-1.964234	-0.445660
H	5.131400	-1.346737	0.321350
H	3.718296	-1.697269	1.297870
H	-1.572854	0.789557	1.162849
H	-0.050354	2.385776	-2.513287
H	-0.052833	-1.925225	3.097252
H	-0.163880	-2.742670	-1.826925
H	-1.786000	1.157873	-3.757191
H	-1.394655	-3.783110	2.148503
H	-1.452672	-4.183080	-0.270009
H	-3.405857	-0.270533	-2.563279

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	1.733721
O2	C8	1.420002
O2	C5	1.419758
O3	C11	1.207967
O4	C12	1.207245
C5	C8	1.460239
C5	C6	1.515811
C5	C10	1.496338
C6	H25	1.094289
C6	C7	1.535387
C6	H26	1.092327
C7	C9	1.545886
C7	C12	1.526633
C7	C11	1.523902
C8	H28	1.086583
C8	H27	1.086518
C9	C15	1.520774
C9	H30	1.092623
C9	H29	1.092232
C10	C17	1.392295
C10	C16	1.389391
C11	C13	1.475331
C12	C14	1.474349
C13	C14	1.389870
C13	C18	1.386512
C14	C19	1.386054
C15	H32	1.089775
C15	H33	1.091084
C15	H31	1.091034
C16	C20	1.386340
C16	H34	1.082350
C17	C21	1.384418
C17	H35	1.083026
C18	H36	1.082358
C18	C22	1.386317
C19	C23	1.386292
C19	H37	1.082274
C20	C24	1.384187
C21	H38	1.082011
C21	C24	1.388848
C22	H39	1.082172
C22	C23	1.396933
C23	H40	1.082136
C24	H41	1.081765

Solvation input


CPCM Dielectric	-0.02951058Eh
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	-1458.33006161	Eh
Nuclear Repulsion	2300.53662492	Eh
Electronic Energy	-3758.86668654	Eh
One Electron Energy	-6567.10276497	Eh
Two Electron Energy	2808.23607844	Eh
Potential Energy	-2911.68361136	Eh
Kinetic Energy	1453.35354975	Eh
Virial Ratio	2.00342416
Dispersion correction	-0.028761511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.67828	-19.88108	-0.20280
y	-0.34857	-1.39606	-1.74463
z	-0.26695	0.43462	0.16766
μ [Debye]			4.48465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.33006161	Eh
Final Single Point Energy	-1458.35882312
CPCM Dielectric	-0.02951058	Eh
Nuclear Repulsion	2300.53662492	Eh
Dispersion correction	-0.028761511	Eh

Report data

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