indanofan_CONF10_gas

Title:	indanofan_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367651
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_gas
Cl	-3.755537	-0.651118	0.508337
O	0.467462	3.705389	0.124725
O	1.301925	0.253091	2.578780
O	1.841083	-0.563980	-2.030712
C	0.517848	2.293960	0.195443
C	1.914574	1.733885	-0.003823
C	2.068945	0.233197	0.265848
C	0.228657	3.100090	1.378613
C	3.551570	-0.127215	0.533770
C	-0.595914	1.569454	-0.495791
C	1.266716	-0.236617	1.479662
C	1.530686	-0.639107	-0.870633
C	0.441524	-1.392491	1.069714
C	0.581002	-1.613422	-0.291835
C	4.537628	0.304395	-0.542460
C	-1.573444	0.906554	0.237136
C	-0.630554	1.511037	-1.885422
C	-0.424504	-2.153466	1.837980
C	-0.147020	-2.598845	-0.937633
C	-2.557710	0.184606	-0.418089
C	-1.620950	0.788987	-2.528853
C	-1.153123	-3.142398	1.197234
C	-1.017339	-3.361277	-0.174919
C	-2.590208	0.114877	-1.800512
H	2.235296	1.933131	-1.030314
H	2.599568	2.285623	0.644754
H	-0.789316	3.175437	1.752928
H	0.998828	3.227631	2.134897
H	3.633328	-1.207326	0.689208
H	3.824270	0.336891	1.485131
H	4.320730	-0.144824	-1.509425
H	4.551544	1.386453	-0.672756
H	5.545176	0.003340	-0.254109
H	-1.561064	0.935161	1.319018
H	0.126070	2.020824	-2.467656
H	-0.534479	-1.968645	2.898336
H	-0.043404	-2.754435	-2.002997
H	-1.638814	0.742642	-3.609571
H	-1.847768	-3.749031	1.762726
H	-1.610555	-4.133561	-0.646357
H	-3.360941	-0.455149	-2.300513

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	1.729592
O2	C8	1.412675
O2	C5	1.414097
O3	C11	1.203792
O4	C12	1.203235
C5	C8	1.460605
C5	C6	1.517971
C5	C10	1.497725
C6	H25	1.093730
C6	H26	1.092833
C6	C7	1.532520
C7	C9	1.549147
C7	C11	1.528935
C7	C12	1.530433
C8	H28	1.086920
C8	H27	1.087225
C9	H29	1.094297
C9	H30	1.093091
C9	C15	1.522126
C10	C16	1.390030
C10	C17	1.391290
C11	C13	1.478189
C12	C14	1.478579
C13	C14	1.386391
C13	C18	1.385395
C14	C19	1.384966
C15	H32	1.089963
C15	H33	1.090382
C15	H31	1.088055
C16	H34	1.082331
C16	C20	1.385391
C17	H35	1.082293
C17	C21	1.384285
C18	H36	1.081946
C18	C22	1.385434
C19	C23	1.385818
C19	H37	1.081640
C20	C24	1.384562
C21	C24	1.387215
C21	H38	1.081859
C22	H39	1.081812
C22	C23	1.396119
C23	H40	1.081934
C24	H41	1.081185

Total SCF energy

	Value	Units
Total Energy	-1458.30240808	Eh
Nuclear Repulsion	2310.63203336	Eh
Electronic Energy	-3768.93444144	Eh
One Electron Energy	-6586.86750912	Eh
Two Electron Energy	2817.93306768	Eh
Potential Energy	-2911.71014253	Eh
Kinetic Energy	1453.40773444	Eh
Virial Ratio	2.00336772
Dispersion correction	-0.029168979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81856	-20.99113	-0.17258
y	2.34728	-3.54920	-1.20192
z	-2.62059	2.58091	-0.03968
μ [Debye]			3.08802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30240808	Eh
Final Single Point Energy	-1458.33157706
Nuclear Repulsion	2310.63203336	Eh
Dispersion correction	-0.029168979	Eh

Report data

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