indanofan_CONF38_gas

Title:	indanofan_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367632
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_CONF38_gas
Cl	-3.100365	4.765726	0.703255
O	-0.239364	-0.470539	-1.561308
O	0.148329	-0.738200	1.963239
O	2.997466	-0.572914	-1.769707
C	-0.212825	0.823004	-0.994500
C	1.048069	1.149928	-0.199671
C	1.791475	-0.091914	0.289824
C	-0.129989	0.625911	-2.446237
C	2.967449	0.353001	1.185824
C	-1.512124	1.283783	-0.416643
C	0.887149	-1.046856	1.066164
C	2.325704	-0.959488	-0.848753
C	1.093203	-2.409133	0.527955
C	1.926569	-2.359612	-0.579288
C	3.826563	-0.769007	1.753091
C	-1.688774	2.635824	-0.144091
C	-2.543619	0.391934	-0.157412
C	0.568325	-3.609061	0.980024
C	2.267654	-3.509209	-1.272245
C	-2.889873	3.080097	0.379523
C	-3.739534	0.852841	0.372229
C	0.909501	-4.763144	0.292680
C	1.750229	-4.713380	-0.820978
C	-3.925680	2.198001	0.644419
H	1.738692	1.749634	-0.797211
H	0.781468	1.749499	0.672093
H	-1.003257	0.819397	-3.063692
H	0.829149	0.734751	-2.946720
H	2.551127	0.943155	2.005875
H	3.593039	1.028287	0.596365
H	3.255056	-1.453050	2.381248
H	4.309079	-1.357829	0.972510
H	4.617988	-0.350191	2.373918
H	-0.897400	3.346810	-0.346217
H	-2.411075	-0.660921	-0.362450
H	-0.085965	-3.637446	1.841322
H	2.915328	-3.462829	-2.137579
H	-4.538897	0.154184	0.580305
H	0.519043	-5.718474	0.617786
H	1.996229	-5.631528	-1.337987
H	-4.857729	2.557799	1.057101

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	1.729293
O2	C5	1.412526
O2	C8	1.413246
O3	C11	1.202442
O4	C12	1.203686
C5	C10	1.494796
C5	C8	1.467395
C5	C6	1.525938
C6	C7	1.527884
C6	H25	1.092548
C6	H26	1.091116
C7	C12	1.527888
C7	C9	1.543917
C7	C11	1.527227
C8	H28	1.087325
C8	H27	1.086869
C9	H30	1.093086
C9	C15	1.522751
C9	H29	1.092744
C10	C16	1.390505
C10	C17	1.388012
C11	C13	1.479164
C12	C14	1.480631
C13	C14	1.386701
C13	C18	1.385529
C14	C19	1.384955
C15	H33	1.089581
C15	H31	1.090466
C15	H32	1.090339
C16	C20	1.383542
C16	H34	1.082880
C17	H35	1.080792
C17	C21	1.386783
C18	H36	1.082005
C18	C22	1.385911
C19	H37	1.081867
C19	C23	1.386145
C20	C24	1.386059
C21	C24	1.384989
C21	H38	1.081850
C22	C23	1.396257
C22	H39	1.082038
C23	H40	1.082040
C24	H41	1.080961

Total SCF energy

	Value	Units
Total Energy	-1458.30583923	Eh
Nuclear Repulsion	2181.25921141	Eh
Electronic Energy	-3639.56505064	Eh
One Electron Energy	-6328.51110812	Eh
Two Electron Energy	2688.94605748	Eh
Potential Energy	-2911.70908338	Eh
Kinetic Energy	1453.40324416	Eh
Virial Ratio	2.00337318
Dispersion correction	-0.023953758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.40575	-16.17726	0.22849
y	-15.08812	13.98158	-1.10654
z	0.99029	-1.19662	-0.20633
μ [Debye]			2.91944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30583923	Eh
Final Single Point Energy	-1458.32979298
Nuclear Repulsion	2181.25921141	Eh
Dispersion correction	-0.023953758	Eh

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