indanofan_CONF18_octanol

Title:	indanofan_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367613
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_CONF18_octanol
Cl	-3.955711	-0.722187	-0.456059
O	0.696185	1.027391	-2.193763
O	0.527749	0.316669	2.418644
O	3.062793	-0.854832	-1.377747
C	0.586202	1.736507	-0.974246
C	1.812080	1.666815	-0.085000
C	2.092059	0.291826	0.548854
C	0.679016	2.444923	-2.252542
C	3.343315	0.340152	1.453617
C	-0.753890	1.645283	-0.314354
C	0.914472	-0.196983	1.396771
C	2.207474	-0.786032	-0.528496
C	0.356246	-1.409270	0.772856
C	1.100710	-1.745567	-0.349218
C	4.619847	0.876709	0.823785
C	-1.647301	0.645175	-0.675912
C	-1.104488	2.554610	0.679572
C	-0.760950	-2.142474	1.144002
C	0.753278	-2.827897	-1.144006
C	-2.866336	0.555340	-0.023009
C	-2.330811	2.454434	1.313909
C	-1.117763	-3.218050	0.347056
C	-0.369397	-3.556830	-0.784135
C	-3.223963	1.447141	0.973102
H	2.681721	1.952325	-0.679378
H	1.728733	2.408684	0.713169
H	-0.213654	2.888703	-2.684326
H	1.615033	2.918901	-2.536534
H	3.528090	-0.664990	1.842789
H	3.091154	0.958877	2.318444
H	4.947267	0.294202	-0.034811
H	4.523698	1.914762	0.508314
H	5.421673	0.844816	1.561076
H	-1.392562	-0.068905	-1.447349
H	-0.417162	3.341269	0.964580
H	-1.346193	-1.874022	2.013953
H	1.329029	-3.088677	-2.022769
H	-2.598487	3.162720	2.086969
H	-1.992435	-3.804047	0.596750
H	-0.678146	-4.399546	-1.388824
H	-4.177271	1.364155	1.477318

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	1.733882
O2	C5	1.414978
O2	C8	1.418854
O3	C11	1.207318
O4	C12	1.207283
C5	C6	1.516045
C5	C8	1.464414
C5	C10	1.496538
C6	H26	1.092882
C6	H25	1.091365
C6	C7	1.539725
C7	C9	1.544854
C7	C11	1.531211
C7	C12	1.528326
C8	H28	1.086938
C8	H27	1.086388
C9	H29	1.093575
C9	H30	1.092855
C9	C15	1.521222
C10	C17	1.392007
C10	C16	1.388929
C11	C13	1.473270
C12	C14	1.475728
C13	C18	1.386890
C13	C14	1.387938
C14	C19	1.387024
C15	H33	1.089743
C15	H32	1.089183
C15	H31	1.087982
C16	C20	1.385785
C16	H34	1.081627
C17	H35	1.082811
C17	C21	1.384300
C18	H36	1.082308
C18	C22	1.385389
C19	H37	1.082460
C19	C23	1.386091
C20	C24	1.383995
C21	H38	1.082100
C21	C24	1.388708
C22	H39	1.082031
C22	C23	1.398005
C23	H40	1.082195
C24	H41	1.081627

Solvation input


CPCM Dielectric	-0.03081881Eh
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	-1458.32867890	Eh
Nuclear Repulsion	2285.21650259	Eh
Electronic Energy	-3743.54518149	Eh
One Electron Energy	-6537.22339453	Eh
Two Electron Energy	2793.67821304	Eh
Potential Energy	-2911.68614946	Eh
Kinetic Energy	1453.35747056	Eh
Virial Ratio	2.00342050
Dispersion correction	-0.027507996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60099	-20.99860	-0.39762
y	8.63246	-8.13517	0.49729
z	3.82729	-3.46273	0.36455
μ [Debye]			1.86488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.3286789	Eh
Final Single Point Energy	-1458.35618689
CPCM Dielectric	-0.03081881	Eh
Nuclear Repulsion	2285.21650259	Eh
Dispersion correction	-0.027507996	Eh

Report data

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