indanofan_CONF47_water

Title:	indanofan_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367562
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_CONF47_water
Cl	-3.012064	0.659804	-3.529005
O	0.168743	3.534738	0.105697
O	2.466180	0.589246	2.366557
O	0.776111	-1.056602	-1.712897
C	0.290184	2.119740	0.183010
C	1.593948	1.592811	-0.380395
C	1.974701	0.161554	0.021837
C	0.296892	2.938674	1.391946
C	3.410823	-0.118561	-0.476287
C	-0.948470	1.367939	-0.188542
C	1.901097	-0.072450	1.525761
C	1.038385	-0.902766	-0.542107
C	1.047390	-1.246367	1.775683
C	0.548486	-1.731570	0.572765
C	3.944221	-1.511459	-0.178870
C	-1.378866	1.387883	-1.512996
C	-1.644572	0.616444	0.749015
C	0.708027	-1.834474	2.984869
C	-0.304989	-2.822738	0.534145
C	-2.483810	0.641119	-1.877795
C	-2.750238	-0.130150	0.364769
C	-0.148111	-2.924161	2.951330
C	-0.648324	-3.412289	1.740886
C	-3.176350	-0.128698	-0.953009
H	1.558039	1.636163	-1.472983
H	2.402558	2.257455	-0.067441
H	-0.586604	2.985545	2.022277
H	1.235212	3.128164	1.904757
H	4.065076	0.630731	-0.025487
H	3.425270	0.062258	-1.553528
H	4.959034	-1.604874	-0.564666
H	3.987097	-1.720574	0.890972
H	3.350338	-2.296666	-0.648744
H	-0.843463	1.968400	-2.253916
H	-1.317791	0.599847	1.780837
H	1.092221	-1.456801	3.923143
H	-0.698943	-3.197096	-0.401336
H	-3.281883	-0.723763	1.096069
H	-0.437949	-3.406759	3.874999
H	-1.317360	-4.262280	1.751461
H	-4.034924	-0.713465	-1.253753

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	1.733752
O2	C8	1.423429
O2	C5	1.422303
O3	C11	1.209999
O4	C12	1.209629
C5	C8	1.460214
C5	C10	1.495834
C5	C6	1.514886
C6	H26	1.092493
C6	H25	1.094037
C6	C7	1.534686
C7	C9	1.545651
C7	C11	1.523799
C7	C12	1.525614
C8	H28	1.085968
C8	H27	1.086315
C9	H29	1.092111
C9	H30	1.092407
C9	C15	1.520899
C10	C17	1.388638
C10	C16	1.392773
C11	C13	1.472874
C12	C14	1.473043
C13	C14	1.389726
C13	C18	1.386783
C14	C19	1.385842
C15	H33	1.090884
C15	H31	1.089684
C15	H32	1.090930
C16	H34	1.082875
C16	C20	1.382619
C17	H35	1.082459
C17	C21	1.388361
C18	H36	1.081943
C18	C22	1.386187
C19	H37	1.081882
C19	C23	1.386244
C20	C24	1.388330
C21	H38	1.081583
C21	C24	1.384959
C22	H39	1.081698
C22	C23	1.397733
C23	H40	1.081760
C24	H41	1.081457

Solvation input


CPCM Dielectric	-0.03875622Eh
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	-1458.32254158	Eh
Nuclear Repulsion	2260.14387051	Eh
Electronic Energy	-3718.46641209	Eh
One Electron Energy	-6486.34389830	Eh
Two Electron Energy	2767.87748621	Eh
Potential Energy	-2911.67607207	Eh
Kinetic Energy	1453.35353049	Eh
Virial Ratio	2.00341900
Dispersion correction	-0.027453988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.77965	-17.05217	-0.27252
y	-6.32337	4.07434	-2.24903
z	13.17516	-10.97437	2.20079
μ [Debye]			8.02817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32254158	Eh
Final Single Point Energy	-1458.34999557
CPCM Dielectric	-0.03875622	Eh
Nuclear Repulsion	2260.14387051	Eh
Dispersion correction	-0.027453988	Eh

Report data

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