indanofan_CONF20_gas

Title:	indanofan_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367642
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_CONF20_gas
Cl	-3.637017	-0.767569	0.494691
O	0.524540	3.713950	0.280019
O	1.550433	0.118288	2.420281
O	1.471326	-0.401466	-2.254063
C	0.542666	2.301712	0.216112
C	1.905104	1.729420	-0.128193
C	2.047287	0.214939	0.033198
C	0.350633	2.998169	1.485518
C	3.535471	-0.218424	-0.046049
C	-0.634376	1.675216	-0.462755
C	1.418044	-0.330327	1.310263
C	1.338098	-0.576590	-1.072806
C	0.586998	-1.500685	0.948293
C	0.522002	-1.628529	-0.430727
C	4.455789	0.327952	1.035511
C	-1.515286	0.874058	0.251954
C	-0.826635	1.853457	-1.828698
C	-0.124854	-2.347911	1.782271
C	-0.256423	-2.606630	-1.027322
C	-2.562069	0.245537	-0.403664
C	-1.879183	1.225511	-2.470473
C	-0.904451	-3.328961	1.191291
C	-0.972187	-3.454637	-0.197664
C	-2.752873	0.410726	-1.764007
H	2.147902	1.977759	-1.166550
H	2.646024	2.236830	0.490893
H	-0.640367	3.052470	1.929522
H	1.170569	3.040355	2.197522
H	3.901204	0.086214	-1.030024
H	3.584264	-1.311777	-0.033705
H	5.466056	-0.046294	0.869296
H	4.514342	1.415457	1.021678
H	4.153496	0.024394	2.035591
H	-1.384354	0.729215	1.316459
H	-0.145347	2.476664	-2.392932
H	-0.078036	-2.236466	2.857422
H	-0.310937	-2.689815	-2.104398
H	-2.022810	1.362799	-3.533665
H	-1.480315	-4.003343	1.811024
H	-1.600678	-4.223218	-0.627420
H	-3.572330	-0.085769	-2.264832

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	1.728855
O2	C8	1.412733
O2	C5	1.413799
O3	C11	1.204542
O4	C12	1.201577
C5	C8	1.460589
C5	C6	1.517334
C5	C10	1.496257
C6	C7	1.529678
C6	H25	1.094901
C6	H26	1.090731
C7	C11	1.524519
C7	C9	1.552023
C7	C12	1.533855
C8	H28	1.086749
C8	H27	1.087276
C9	H30	1.094511
C9	H29	1.093056
C9	C15	1.521606
C10	C16	1.388764
C10	C17	1.390875
C11	C13	1.480337
C12	C14	1.478125
C13	C14	1.386458
C13	C18	1.385657
C14	C19	1.385118
C15	H32	1.089168
C15	H33	1.087975
C15	H31	1.090104
C16	C20	1.385867
C16	H34	1.082263
C17	H35	1.082081
C17	C21	1.383491
C18	H36	1.081925
C18	C22	1.385456
C19	C23	1.385556
C19	H37	1.081658
C20	C24	1.383556
C21	C24	1.387913
C21	H38	1.081598
C22	H39	1.081887
C22	C23	1.396273
C23	H40	1.081854
C24	H41	1.081130

Total SCF energy

	Value	Units
Total Energy	-1458.30248159	Eh
Nuclear Repulsion	2301.80545326	Eh
Electronic Energy	-3760.10793484	Eh
One Electron Energy	-6569.28306783	Eh
Two Electron Energy	2809.17513299	Eh
Potential Energy	-2911.71735408	Eh
Kinetic Energy	1453.41487249	Eh
Virial Ratio	2.00336285
Dispersion correction	-0.028676192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.46094	-20.53988	-0.07894
y	2.60972	-3.84583	-1.23611
z	0.32771	-0.34745	-0.01974
μ [Debye]			3.14875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1458.30248159	Eh
Final Single Point Energy	-1458.33115778
Nuclear Repulsion	2301.80545326	Eh
Dispersion correction	-0.028676192	Eh

Report data

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