indanofan_CONF11_gas

Title:	indanofan_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367650
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_CONF11_gas
Cl	-3.586512	-0.925063	-0.141086
O	0.436098	3.695151	0.500732
O	1.505692	0.156161	2.678059
O	1.420081	-0.455549	-1.987827
C	0.460423	2.289650	0.355807
C	1.849143	1.728099	0.119957
C	1.993991	0.215704	0.290400
C	0.126316	2.910873	1.635305
C	3.492627	-0.185814	0.341337
C	-0.625709	1.718655	-0.498353
C	1.360962	-0.311096	1.578335
C	1.311618	-0.611731	-0.800825
C	0.554065	-1.502434	1.238620
C	0.521727	-1.674136	-0.137020
C	4.336741	0.289340	-0.832913
C	-1.537437	0.814262	0.027366
C	-0.685348	2.044855	-1.849180
C	-0.142801	-2.349965	2.085568
C	-0.209990	-2.696993	-0.717055
C	-2.479703	0.226637	-0.802638
C	-1.636343	1.459091	-2.664053
C	-0.874052	-3.376885	1.510765
C	-0.909852	-3.545804	0.125154
C	-2.537518	0.537034	-2.149176
H	2.159805	1.991610	-0.895007
H	2.544153	2.227690	0.799996
H	-0.909379	2.943679	1.965072
H	0.860279	2.908324	2.436299
H	3.566114	-1.274688	0.423483
H	3.902813	0.216290	1.271455
H	3.958513	-0.067633	-1.788488
H	4.393918	1.376463	-0.880194
H	5.356160	-0.079844	-0.720551
H	-1.514901	0.558585	1.078831
H	0.020531	2.751853	-2.264779
H	-0.117570	-2.206819	3.157693
H	-0.241661	-2.814331	-1.791861
H	-1.676815	1.710562	-3.715195
H	-1.435104	-4.054856	2.140170
H	-1.501312	-4.349254	-0.293202
H	-3.275570	0.069608	-2.786092

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	1.728899
O2	C8	1.413617
O2	C5	1.413162
O3	C11	1.203607
O4	C12	1.202136
C5	C8	1.461048
C5	C6	1.516413
C5	C10	1.495094
C6	C7	1.528846
C6	H25	1.093664
C6	H26	1.093199
C7	C9	1.552328
C7	C12	1.530050
C7	C11	1.528732
C8	H28	1.086416
C8	H27	1.087422
C9	H29	1.094438
C9	C15	1.522223
C9	H30	1.093188
C10	C17	1.390934
C10	C16	1.387644
C11	C13	1.478437
C12	C14	1.480969
C13	C14	1.386691
C13	C18	1.386092
C14	C19	1.384950
C15	H32	1.089652
C15	H31	1.087938
C15	H33	1.090017
C16	C20	1.386389
C16	H34	1.082339
C17	C21	1.382581
C17	H35	1.082051
C18	H36	1.081933
C18	C22	1.385529
C19	C23	1.385497
C19	H37	1.081656
C20	C24	1.383059
C21	H38	1.081561
C21	C24	1.388310
C22	C23	1.396328
C22	H39	1.081931
C23	H40	1.081840
C24	H41	1.081143

Total SCF energy

	Value	Units
Total Energy	-1458.30317905	Eh
Nuclear Repulsion	2294.95133328	Eh
Electronic Energy	-3753.25451233	Eh
One Electron Energy	-6555.60927530	Eh
Two Electron Energy	2802.35476297	Eh
Potential Energy	-2911.71638399	Eh
Kinetic Energy	1453.41320493	Eh
Virial Ratio	2.00336448
Dispersion correction	-0.028278705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.15969	-20.20788	-0.04820
y	3.11621	-4.32566	-1.20945
z	-1.47367	1.41343	-0.06025
μ [Debye]			3.08042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30317905	Eh
Final Single Point Energy	-1458.33145776
Nuclear Repulsion	2294.95133328	Eh
Dispersion correction	-0.028278705	Eh

Report data

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