indanofan_CONF84_water

Title:	indanofan_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367549
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_CONF84_water
Cl	-2.838129	-0.278799	-3.158926
O	0.469007	3.556659	-0.553036
O	1.861421	0.725417	2.381633
O	1.086812	-1.188972	-1.846427
C	0.532271	2.205201	-0.115967
C	1.793250	1.483418	-0.555183
C	1.976087	0.079446	0.036001
C	0.628215	3.303362	0.839446
C	3.440590	-0.412640	-0.123455
C	-0.748189	1.438702	-0.229003
C	1.544144	-0.030124	1.491186
C	1.108696	-0.973698	-0.656610
C	0.636027	-1.184597	1.625944
C	0.358448	-1.712855	0.371408
C	4.502343	0.368882	0.633187
C	-1.181349	1.027528	-1.486349
C	-1.478258	1.079643	0.898834
C	0.025690	-1.681064	2.765835
C	-0.542163	-2.753578	0.210096
C	-2.319094	0.247872	-1.591605
C	-2.619320	0.300348	0.774919
C	-0.874264	-2.725407	2.610533
C	-1.157435	-3.252857	1.348665
C	-3.046678	-0.127872	-0.471853
H	1.798288	1.391586	-1.645407
H	2.650108	2.106416	-0.296033
H	-0.221851	3.563805	1.463581
H	1.597499	3.560700	1.256796
H	3.665391	-0.388688	-1.192495
H	3.491825	-1.462136	0.178765
H	4.527262	1.422207	0.356050
H	4.382876	0.304693	1.713194
H	5.481519	-0.046828	0.394698
H	-0.622863	1.299966	-2.373162
H	-1.150133	1.393046	1.881539
H	0.234330	-1.266764	3.743378
H	-0.767881	-3.157003	-0.768190
H	-3.177079	0.014716	1.656431
H	-1.373559	-3.135567	3.478052
H	-1.873067	-4.059303	1.261582
H	-3.929684	-0.744696	-0.568073

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	1.732996
O2	C5	1.421784
O2	C8	1.424259
O3	C11	1.210125
O4	C12	1.209333
C5	C8	1.458759
C5	C6	1.517877
C5	C10	1.496621
C6	H25	1.094096
C6	H26	1.090638
C6	C7	1.534296
C7	C9	1.553172
C7	C12	1.530095
C7	C11	1.521888
C8	H28	1.086239
C8	H27	1.086272
C9	C15	1.520067
C9	H30	1.093345
C9	H29	1.092683
C10	C16	1.391981
C10	C17	1.390662
C11	C13	1.475006
C12	C14	1.471749
C13	C14	1.389233
C13	C18	1.385042
C14	C19	1.385722
C15	H31	1.089458
C15	H32	1.088489
C15	H33	1.090173
C16	C20	1.383259
C16	H34	1.082851
C17	C21	1.387328
C17	H35	1.082403
C18	H36	1.082019
C18	C22	1.387331
C19	C23	1.387148
C19	H37	1.082009
C20	C24	1.387230
C21	C24	1.385802
C21	H38	1.081547
C22	C23	1.396675
C22	H39	1.081719
C23	H40	1.081697
C24	H41	1.081402

Solvation input


CPCM Dielectric	-0.03757715Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1458.31965572	Eh
Nuclear Repulsion	2292.51057345	Eh
Electronic Energy	-3750.83022917	Eh
One Electron Energy	-6551.25453593	Eh
Two Electron Energy	2800.42430676	Eh
Potential Energy	-2911.67911084	Eh
Kinetic Energy	1453.35945512	Eh
Virial Ratio	2.00341292
Dispersion correction	-0.028568760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.66931	-18.07621	-0.40690
y	1.14432	-2.92586	-1.78154
z	14.17382	-11.86580	2.30801
μ [Debye]			7.48273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.31965572	Eh
Final Single Point Energy	-1458.34822448
CPCM Dielectric	-0.03757715	Eh
Nuclear Repulsion	2292.51057345	Eh
Dispersion correction	-0.028568760	Eh

Report data

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