indanofan_CONF10_water

Title:	indanofan_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367583
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_CONF10_water
Cl	-3.704939	-0.750506	0.186253
O	0.460327	3.724101	0.211476
O	1.370836	0.257549	2.631431
O	1.640894	-0.540750	-2.000462
C	0.496926	2.303257	0.219441
C	1.890088	1.734768	0.032925
C	2.024925	0.229577	0.284716
C	0.172290	3.048353	1.431056
C	3.516421	-0.159052	0.478338
C	-0.597251	1.635702	-0.552896
C	1.287496	-0.244604	1.533761
C	1.426328	-0.643238	-0.814389
C	0.475295	-1.420994	1.180584
C	0.554457	-1.651514	-0.186486
C	4.456550	0.258433	-0.640665
C	-1.566711	0.886047	0.102291
C	-0.609998	1.712743	-1.943241
C	-0.323159	-2.204862	1.997968
C	-0.163789	-2.672015	-0.788052
C	-2.517090	0.202510	-0.639786
C	-1.570058	1.028771	-2.669009
C	-1.041691	-3.230086	1.401391
C	-0.965086	-3.459142	0.025789
C	-2.528424	0.258614	-2.023128
H	2.223824	1.946129	-0.986727
H	2.575835	2.263488	0.699588
H	-0.857159	3.113836	1.772136
H	0.920239	3.148501	2.212186
H	3.584924	-1.239622	0.629924
H	3.844955	0.305560	1.411084
H	4.202579	-0.192313	-1.598738
H	4.483774	1.339132	-0.772366
H	5.468645	-0.061157	-0.392925
H	-1.571793	0.822327	1.183132
H	0.142216	2.294085	-2.461190
H	-0.391807	-2.021634	3.062259
H	-0.109969	-2.846688	-1.854563
H	-1.574790	1.084920	-3.749383
H	-1.678833	-3.860609	2.006991
H	-1.544674	-4.262526	-0.408710
H	-3.270576	-0.283007	-2.593141

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	1.732503
O2	C8	1.423719
O2	C5	1.421338
O3	C11	1.209951
O4	C12	1.209674
C5	C8	1.458961
C5	C6	1.516202
C5	C10	1.496448
C6	H25	1.093501
C6	H26	1.092810
C6	C7	1.532051
C7	C9	1.553410
C7	C11	1.526028
C7	C12	1.525830
C8	H28	1.086104
C8	H27	1.086457
C9	H29	1.093299
C9	H30	1.092618
C9	C15	1.519968
C10	C17	1.392536
C10	C16	1.389642
C11	C13	1.472514
C12	C14	1.473446
C13	C14	1.388628
C13	C18	1.385675
C14	C19	1.385345
C15	H32	1.089035
C15	H33	1.089885
C15	H31	1.088842
C16	C20	1.386045
C16	H34	1.082730
C17	C21	1.384295
C17	H35	1.082615
C18	H36	1.082128
C18	C22	1.386822
C19	C23	1.387077
C19	H37	1.082060
C20	C24	1.384526
C21	H38	1.081842
C21	C24	1.388801
C22	H39	1.081786
C22	C23	1.396644
C23	H40	1.081729
C24	H41	1.081230

Solvation input


CPCM Dielectric	-0.03563040Eh
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	-1458.32067523	Eh
Nuclear Repulsion	2301.44411564	Eh
Electronic Energy	-3759.76479088	Eh
One Electron Energy	-6569.09907939	Eh
Two Electron Energy	2809.33428852	Eh
Potential Energy	-2911.68062778	Eh
Kinetic Energy	1453.35995255	Eh
Virial Ratio	2.00341328
Dispersion correction	-0.028659360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71969	-20.92842	-0.20874
y	2.45523	-4.36712	-1.91189
z	-1.93738	2.12247	0.18509
μ [Debye]			4.91110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.32067523	Eh
Final Single Point Energy	-1458.34933459
CPCM Dielectric	-0.0356304	Eh
Nuclear Repulsion	2301.44411564	Eh
Dispersion correction	-0.028659360	Eh

Report data

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