GANGALEOIDIN_7

Title:	GANGALEOIDIN_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285976
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C18H15Cl2O7
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

42
GANGALEOIDIN_7
Cl	1.739626	-3.004700	-0.937529
Cl	5.393395	0.057200	1.451039
O	0.302860	-0.512874	-1.372176
O	0.037021	2.214543	-1.249271
O	-4.269394	1.669656	0.749144
O	4.182202	-2.371397	0.418437
O	1.996484	3.120547	-1.270364
O	-5.159228	-1.080876	-0.126255
O	-4.055050	-1.592827	1.759483
C	-0.842927	0.025682	-0.802995
C	-1.875993	-0.800706	-0.361018
C	1.929762	0.963402	-0.358929
C	-0.980282	1.385714	-0.733417
C	1.458486	-0.334218	-0.698412
C	-3.010414	-0.187585	0.148297
C	3.158508	1.123767	0.347988
C	-3.132340	1.207491	0.220794
C	-2.099308	2.017738	-0.235423
C	1.283791	2.090002	-0.939336
C	2.237628	-1.446163	-0.455679
C	-1.746521	-2.292574	-0.451011
C	3.889211	-0.011492	0.606173
C	3.468444	-1.292798	0.194068
C	3.635861	2.448871	0.867640
C	-4.126719	-1.031066	0.703129
C	-4.465229	3.069138	0.847019
C	-6.289816	-1.836532	0.330779
H	-2.150127	3.095449	-0.216995
H	-1.165930	-2.675532	0.389368
H	-2.720366	-2.774362	-0.424602
H	-1.238360	-2.582000	-1.367621
H	4.128202	2.311004	1.827060
H	4.363149	2.893185	0.186801
H	2.823427	3.154688	1.006298
H	-4.458645	3.535362	-0.140866
H	-3.705563	3.526948	1.485018
H	-5.442020	3.202745	1.300567
H	-6.006991	-2.873822	0.499890
H	-7.028635	-1.764205	-0.460272
H	-6.672888	-1.412020	1.256656
H	4.999492	-2.147564	0.883015
H	1.439853	3.832011	-1.616471

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.705644
Cl2	C22	1.726582
O3	C10	1.388106
O3	C14	1.349573
O4	C13	1.409953
O4	C19	1.290738
O5	C26	1.416503
O5	C17	1.336279
O6	C23	1.312695
O6	H41	0.966383
O7	C19	1.295968
O7	H42	0.967372
O8	C27	1.434617
O8	C25	1.325305
O9	C25	1.198581
C10	C11	1.394807
C10	C13	1.368720
C11	C21	1.500177
C11	C15	1.386445
C12	C16	1.426627
C12	C19	1.422455
C12	C14	1.421678
C13	C18	1.378286
C14	C20	1.379276
C15	C25	1.505136
C15	C17	1.402269
C16	C24	1.501268
C16	C22	1.374554
C17	C18	1.389888
C18	H28	1.079066
C20	C23	1.400214
C21	H29	1.090862
C21	H31	1.087276
C21	H30	1.086826
C22	C23	1.410185
C24	H33	1.090827
C24	H32	1.087149
C24	H34	1.085105
C26	H36	1.092577
C26	H35	1.092394
C26	H37	1.085208
C27	H38	1.088375
C27	H40	1.088211
C27	H39	1.084826

Total SCF energy

	Value	Units
Total Energy	-2141.79414363	Eh
Nuclear Repulsion	2869.67357684	Eh
Electronic Energy	-5011.46772047	Eh
One Electron Energy	-8621.97319510	Eh
Two Electron Energy	3610.50547463	Eh
Potential Energy	-4276.41624432	Eh
Kinetic Energy	2134.62210069	Eh
Virial Ratio	2.00335987
Dispersion correction	-0.022595822	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88459	33.04432	1.15972
y	13.02037	-9.84970	3.17068
z	3.72461	-4.30554	-0.58093
μ [Debye]			8.70752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.79414363	Eh
Final Single Point Energy	-2141.8209539
Nuclear Repulsion	2869.67357684	Eh
Zero point vibrational energy	0.31046411	Eh
Dispersion correction	-0.022595822	Eh


Total enthalpy	-2141.483991	Eh
Final Gibbs free energy	-2141.56274915	Eh

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