indanofan_CONF24_gas

Title:	indanofan_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367639
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_CONF24_gas
Cl	-3.683866	-0.626636	0.638316
O	0.544655	3.696792	-0.110216
O	1.398139	0.266523	2.403122
O	1.721456	-0.604325	-2.213671
C	0.572597	2.288113	0.007698
C	1.948524	1.693159	-0.233768
C	2.081166	0.196381	0.060189
C	0.355744	3.139816	1.174465
C	3.567971	-0.234392	0.150544
C	-0.589420	1.565717	-0.600216
C	1.336475	-0.247891	1.315664
C	1.460965	-0.672824	-1.042021
C	0.492908	-1.411918	0.962328
C	0.541581	-1.637301	-0.405091
C	4.404458	0.452454	1.220987
C	-1.518167	0.917574	0.205109
C	-0.719930	1.496301	-1.983134
C	-0.324571	-2.168002	1.786093
C	-0.228081	-2.623245	-0.999552
C	-2.549096	0.196302	-0.374723
C	-1.757943	0.777515	-2.550407
C	-1.094129	-3.158412	1.197150
C	-1.048641	-3.382024	-0.180047
C	-2.678002	0.115981	-1.750481
H	2.236569	1.854519	-1.277550
H	2.662396	2.253389	0.370951
H	-0.641475	3.247181	1.593878
H	1.164279	3.277900	1.887562
H	4.013866	-0.060026	-0.832006
H	3.606591	-1.316777	0.308349
H	4.524765	1.518381	1.030977
H	3.985406	0.336638	2.218346
H	5.404566	0.019027	1.230482
H	-1.431984	0.958654	1.283023
H	-0.000985	1.996079	-2.619013
H	-0.367676	-1.979463	2.850542
H	-0.193978	-2.781848	-2.068934
H	-1.852137	0.723250	-3.626493
H	-1.751558	-3.761658	1.808825
H	-1.672029	-4.154752	-0.609814
H	-3.486123	-0.451610	-2.190577

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	1.729502
O2	C8	1.412910
O2	C5	1.413882
O3	C11	1.204570
O4	C12	1.202211
C5	C8	1.460742
C5	C6	1.518371
C5	C10	1.497230
C6	H26	1.090484
C6	H25	1.094755
C6	C7	1.531127
C7	C9	1.550587
C7	C12	1.534612
C7	C11	1.525831
C8	H28	1.086878
C8	H27	1.087143
C9	H30	1.094510
C9	H29	1.092991
C9	C15	1.522273
C10	C16	1.389679
C10	C17	1.390796
C11	C13	1.480341
C12	C14	1.476876
C13	C14	1.386723
C13	C18	1.385108
C14	C19	1.384864
C15	H31	1.089393
C15	H32	1.087999
C15	H33	1.090030
C16	H34	1.082134
C16	C20	1.385371
C17	H35	1.082128
C17	C21	1.384169
C18	H36	1.081876
C18	C22	1.385635
C19	C23	1.385876
C19	H37	1.081617
C20	C24	1.384116
C21	C24	1.387090
C21	H38	1.081563
C22	H39	1.081788
C22	C23	1.395974
C23	H40	1.081860
C24	H41	1.081158

Total SCF energy

	Value	Units
Total Energy	-1458.30178684	Eh
Nuclear Repulsion	2311.30185607	Eh
Electronic Energy	-3769.60364290	Eh
One Electron Energy	-6588.22490618	Eh
Two Electron Energy	2818.62126328	Eh
Potential Energy	-2911.71567457	Eh
Kinetic Energy	1453.41388773	Eh
Virial Ratio	2.00336305
Dispersion correction	-0.029182244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.39323	-20.55384	-0.16062
y	2.43030	-3.64168	-1.21137
z	0.38569	-0.32192	0.06377
μ [Debye]			3.11024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30178684	Eh
Final Single Point Energy	-1458.33096908
Nuclear Repulsion	2311.30185607	Eh
Dispersion correction	-0.029182244	Eh

Report data

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