indanofan_CONF9_water

Title:	indanofan_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367548
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_CONF9_water
Cl	-3.611270	-0.863715	0.024227
O	0.460595	3.732641	0.368408
O	1.440308	0.197415	2.655889
O	1.469783	-0.470115	-2.000303
C	0.480067	2.313890	0.298467
C	1.865552	1.735989	0.083880
C	1.990789	0.222663	0.282986
C	0.156096	2.994572	1.547602
C	3.487232	-0.187173	0.389598
C	-0.613190	1.704982	-0.519263
C	1.317641	-0.286956	1.554309
C	1.336385	-0.619829	-0.807751
C	0.515012	-1.474458	1.214058
C	0.530022	-1.671636	-0.160699
C	4.372464	0.251465	-0.766163
C	-1.542729	0.859523	0.071831
C	-0.655485	1.923955	-1.893704
C	-0.218828	-2.300151	2.051186
C	-0.186402	-2.701458	-0.748832
C	-2.480740	0.216696	-0.721421
C	-1.605398	1.282070	-2.669222
C	-0.936253	-3.333511	1.467682
C	-0.921923	-3.530233	0.085093
C	-2.521015	0.411195	-2.090913
H	2.189902	1.979888	-0.931322
H	2.562075	2.233876	0.762795
H	-0.875166	3.051762	1.883822
H	0.900099	3.043815	2.337063
H	3.550125	-1.272337	0.505690
H	3.869380	0.246728	1.316519
H	5.386314	-0.109663	-0.593240
H	4.047321	-0.149907	-1.724336
H	4.427838	1.336110	-0.853774
H	-1.528640	0.692367	1.141406
H	0.065801	2.582767	-2.360805
H	-0.237280	-2.144422	3.121765
H	-0.181630	-2.851668	-1.820323
H	-1.633999	1.447331	-3.737812
H	-1.524097	-3.995977	2.088790
H	-1.499298	-4.341168	-0.338154
H	-3.252027	-0.100513	-2.701923

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	1.732448
O2	C8	1.424066
O2	C5	1.420607
O3	C11	1.209604
O4	C12	1.209293
C5	C8	1.458980
C5	C6	1.516439
C5	C10	1.494879
C6	C7	1.531497
C6	H25	1.093309
C6	H26	1.092685
C7	C9	1.555208
C7	C12	1.525695
C7	C11	1.526140
C8	H28	1.085916
C8	H27	1.086193
C9	H29	1.093167
C9	H30	1.092470
C9	C15	1.520468
C10	C17	1.392417
C10	C16	1.388609
C11	C13	1.473141
C12	C14	1.474854
C13	C14	1.388907
C13	C18	1.386028
C14	C19	1.385531
C15	H33	1.089586
C15	H31	1.090049
C15	H32	1.088537
C16	C20	1.386485
C16	H34	1.082650
C17	C21	1.384117
C17	H35	1.082807
C18	H36	1.082003
C18	C22	1.386726
C19	C23	1.386827
C19	H37	1.081979
C20	C24	1.383821
C21	H38	1.081672
C21	C24	1.389683
C22	C23	1.396588
C22	H39	1.081756
C23	H40	1.081719
C24	H41	1.081461

Solvation input


CPCM Dielectric	-0.03579675Eh
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	-1458.32071207	Eh
Nuclear Repulsion	2298.08608814	Eh
Electronic Energy	-3756.40680021	Eh
One Electron Energy	-6562.44522326	Eh
Two Electron Energy	2806.03842305	Eh
Potential Energy	-2911.67729717	Eh
Kinetic Energy	1453.35658510	Eh
Virial Ratio	2.00341563
Dispersion correction	-0.028451031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.38265	-20.52678	-0.14413
y	2.75270	-4.67851	-1.92581
z	-1.77483	1.94250	0.16768
μ [Debye]			4.92717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32071207	Eh
Final Single Point Energy	-1458.3491631
CPCM Dielectric	-0.03579675	Eh
Nuclear Repulsion	2298.08608814	Eh
Dispersion correction	-0.028451031	Eh

Report data

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