indanofan_CONF74_gas

Title:	indanofan_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367622
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_CONF74_gas
Cl	-2.900249	0.397832	-3.440117
O	0.381317	3.542556	-0.151457
O	1.933229	0.651730	2.579906
O	0.948742	-1.138747	-1.656761
C	0.428419	2.155213	0.114571
C	1.722577	1.495120	-0.321219
C	1.946370	0.078120	0.211537
C	0.439752	3.133167	1.199280
C	3.436857	-0.332076	0.075851
C	-0.830882	1.404913	-0.185374
C	1.589824	-0.080302	1.688764
C	1.083968	-0.983843	-0.472553
C	0.763354	-1.298972	1.833662
C	0.465724	-1.817590	0.583149
C	4.019468	-0.228443	-1.326245
C	-1.247611	1.278352	-1.506223
C	-1.568703	0.802186	0.824918
C	0.267399	-1.880790	2.989514
C	-0.340616	-2.934199	0.439787
C	-2.383533	0.546828	-1.798315
C	-2.702804	0.064116	0.518806
C	-0.538447	-3.000133	2.853045
C	-0.840948	-3.519486	1.591968
C	-3.116451	-0.071444	-0.794955
H	1.750973	1.459773	-1.414127
H	2.555736	2.130398	-0.009847
H	-0.460794	3.302025	1.784726
H	1.368630	3.331924	1.726786
H	3.560761	-1.354891	0.445267
H	4.006970	0.306000	0.756192
H	3.480011	-0.838780	-2.047517
H	4.020987	0.797854	-1.691857
H	5.055465	-0.566907	-1.314417
H	-0.685388	1.744017	-2.304799
H	-1.257868	0.904361	1.856742
H	0.501219	-1.468885	3.962391
H	-0.577162	-3.323248	-0.541489
H	-3.268243	-0.411119	1.308894
H	-0.944396	-3.480285	3.733671
H	-1.478480	-4.390763	1.518893
H	-3.999840	-0.643899	-1.041658

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	1.727631
O2	C5	1.413404
O2	C8	1.412623
O3	C11	1.203300
O4	C12	1.201928
C5	C6	1.516734
C5	C8	1.460519
C5	C10	1.496247
C6	C7	1.530295
C6	H26	1.093016
C6	H25	1.093848
C7	C11	1.527882
C7	C9	1.551845
C7	C12	1.529536
C8	H28	1.086546
C8	H27	1.087310
C9	H29	1.094519
C9	C15	1.521857
C9	H30	1.093176
C10	C17	1.388650
C10	C16	1.390799
C11	C13	1.479596
C12	C14	1.480495
C13	C14	1.386121
C13	C18	1.385813
C14	C19	1.384757
C15	H31	1.088007
C15	H33	1.089948
C15	H32	1.089477
C16	H34	1.081971
C16	C20	1.382304
C17	C21	1.387313
C17	H35	1.082460
C18	C22	1.385980
C18	H36	1.082048
C19	H37	1.081765
C19	C23	1.385790
C20	C24	1.387862
C21	C24	1.383997
C21	H38	1.081577
C22	H39	1.082055
C22	C23	1.396979
C23	H40	1.082086
C24	H41	1.081177

Total SCF energy

	Value	Units
Total Energy	-1458.30262854	Eh
Nuclear Repulsion	2264.35115226	Eh
Electronic Energy	-3722.65378080	Eh
One Electron Energy	-6494.29025536	Eh
Two Electron Energy	2771.63647456	Eh
Potential Energy	-2911.71168931	Eh
Kinetic Energy	1453.40906077	Eh
Virial Ratio	2.00336696
Dispersion correction	-0.027298199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.97302	-17.06979	-0.09677
y	-2.75651	1.31328	-1.44322
z	10.96222	-9.64376	1.31846
μ [Debye]			4.97479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30262854	Eh
Final Single Point Energy	-1458.32992674
Nuclear Repulsion	2264.35115226	Eh
Dispersion correction	-0.027298199	Eh

Report data

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