GANGALEOIDIN_3

Title:	GANGALEOIDIN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285980
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_3
Cl	1.576562	-2.918808	-1.087017
Cl	5.305337	-0.219206	1.598082
O	0.321717	-0.316003	-1.466277
O	0.200239	2.408720	-1.163411
O	-4.086892	2.220338	0.632508
O	3.986317	-2.511539	0.401741
O	2.208238	3.194751	-1.084806
O	-4.147563	-1.555261	1.184065
O	-5.223382	-0.739007	-0.605186
C	-0.819910	0.242516	-0.905814
C	-1.923890	-0.532018	-0.592125
C	1.988153	0.996445	-0.301890
C	-0.878570	1.607999	-0.737198
C	1.452528	-0.248107	-0.730231
C	-3.059341	0.106461	-0.070976
C	3.192146	1.043636	0.460036
C	-3.084003	1.491601	0.132348
C	-1.968910	2.253260	-0.229699
C	1.427351	2.192585	-0.833448
C	2.147368	-1.418890	-0.508255
C	-1.911719	-2.010708	-0.858904
C	3.837582	-0.148525	0.691221
C	3.354320	-1.378007	0.200345
C	3.731609	2.309409	1.060798
C	-4.276562	-0.754834	0.129714
C	-5.136984	1.651488	1.408009
C	-5.235536	-2.463307	1.412222
H	-1.990567	3.326302	-0.106604
H	-1.644256	-2.562126	0.043234
H	-2.892011	-2.354605	-1.183781
H	-1.193528	-2.257566	-1.634449
H	4.186606	2.094457	2.024278
H	4.503198	2.742484	0.422825
H	2.958787	3.055547	1.214322
H	-4.745298	0.910765	2.107470
H	-5.900578	1.210996	0.769873
H	-5.563091	2.479065	1.967349
H	-6.158002	-1.910421	1.580147
H	-4.962102	-3.031497	2.294911
H	-5.363524	-3.120403	0.553996
H	4.795683	-2.362997	0.908376
H	1.704708	3.957924	-1.401833

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	1.706030
Cl2	C22	1.726759
O3	C10	1.389019
O3	C14	1.350965
O4	C13	1.409482
O4	C19	1.288951
O5	C26	1.423968
O5	C17	1.336789
O6	C23	1.313345
O6	H41	0.966342
O7	C19	1.295107
O7	H42	0.967720
O8	C27	1.435370
O8	C25	1.330030
O9	C25	1.198665
C10	C11	1.384585
C10	C13	1.377104
C11	C21	1.502612
C11	C15	1.403033
C12	C16	1.425608
C12	C19	1.424010
C12	C14	1.421014
C13	C18	1.364829
C14	C20	1.379423
C15	C25	1.504571
C15	C17	1.400201
C16	C24	1.501372
C16	C22	1.375239
C17	C18	1.398083
C18	H28	1.080297
C20	C23	1.400185
C21	H29	1.090620
C21	H30	1.088477
C21	H31	1.085453
C22	C23	1.409300
C24	H33	1.090831
C24	H32	1.086978
C24	H34	1.085148
C26	H35	1.091483
C26	H36	1.088268
C26	H37	1.085961
C27	H38	1.088497
C27	H40	1.088443
C27	H39	1.084779

Total SCF energy

	Value	Units
Total Energy	-2141.78860252	Eh
Nuclear Repulsion	2877.43962281	Eh
Electronic Energy	-5019.22822534	Eh
One Electron Energy	-8637.23128427	Eh
Two Electron Energy	3618.00305894	Eh
Potential Energy	-4276.40460472	Eh
Kinetic Energy	2134.61600219	Eh
Virial Ratio	2.00336014
Dispersion correction	-0.023677174	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99089	32.59994	1.60905
y	6.47491	-4.55507	1.91984
z	8.50599	-7.55222	0.95377
μ [Debye]			6.81302

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.78860252	Eh
Final Single Point Energy	-2141.81644107
Nuclear Repulsion	2877.43962281	Eh
Zero point vibrational energy	0.31068041	Eh
Dispersion correction	-0.023677174	Eh


Total enthalpy	-2141.47943703	Eh
Final Gibbs free energy	-2141.5576683	Eh

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