GANGALEOIDIN_5

Title:	GANGALEOIDIN_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285978
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_5
Cl	1.767611	-2.949620	-1.054925
Cl	5.301338	0.016644	1.617455
O	0.337680	-0.451035	-1.438806
O	0.053034	2.271718	-1.215312
O	-4.369716	1.628263	0.474342
O	4.149882	-2.367311	0.427847
O	2.004767	3.185932	-1.099328
O	-4.335367	-1.261345	1.544703
O	-5.011268	-1.476769	-0.584268
C	-0.837800	0.062719	-0.909521
C	-1.892456	-0.785307	-0.569371
C	1.909175	0.988897	-0.292496
C	-0.985485	1.417728	-0.790738
C	1.460942	-0.294364	-0.708993
C	-3.057072	-0.197784	-0.100950
C	3.106276	1.122427	0.472723
C	-3.190400	1.193110	0.020958
C	-2.136645	2.025155	-0.336252
C	1.283717	2.138021	-0.851054
C	2.236620	-1.412692	-0.483228
C	-1.746898	-2.270942	-0.719405
C	3.833316	-0.019814	0.709272
C	3.438549	-1.283261	0.222634
C	3.552712	2.424942	1.071246
C	-4.253068	-1.047955	0.237913
C	-4.602635	3.022883	0.562299
C	-5.465995	-2.031833	1.977031
H	-2.197105	3.101179	-0.282137
H	-1.143721	-2.678879	0.093137
H	-2.715677	-2.762648	-0.710331
H	-1.246542	-2.516943	-1.653407
H	4.010230	2.245698	2.040960
H	4.300648	2.905961	0.439537
H	2.729333	3.117588	1.212105
H	-4.520610	3.495075	-0.419278
H	-3.910653	3.492053	1.265705
H	-5.617677	3.133128	0.929953
H	-6.389330	-1.529732	1.695070
H	-5.378691	-2.099098	3.056270
H	-5.442282	-3.022023	1.525973
H	4.946389	-2.159743	0.934302
H	1.460909	3.909531	-1.440604

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	1.705566
Cl2	C22	1.726619
O3	C10	1.387746
O3	C14	1.348662
O4	C13	1.409994
O4	C19	1.290403
O5	C26	1.416670
O5	C17	1.336301
O6	C23	1.312734
O6	H41	0.966439
O7	C19	1.296021
O7	H42	0.967392
O8	C27	1.434879
O8	C25	1.326653
O9	C25	1.197802
C10	C11	1.395403
C10	C13	1.368199
C11	C21	1.500270
C11	C15	1.385977
C12	C16	1.427039
C12	C19	1.422558
C12	C14	1.421669
C13	C18	1.378657
C14	C20	1.379603
C15	C25	1.505996
C15	C17	1.402578
C16	C24	1.501359
C16	C22	1.374502
C17	C18	1.389351
C18	H28	1.079079
C20	C23	1.399867
C21	H29	1.091082
C21	H31	1.087765
C21	H30	1.086457
C22	C23	1.410303
C24	H33	1.090800
C24	H32	1.087105
C24	H34	1.085151
C26	H36	1.092584
C26	H35	1.092331
C26	H37	1.085188
C27	H40	1.088344
C27	H38	1.088189
C27	H39	1.084852

Total SCF energy

	Value	Units
Total Energy	-2141.79372182	Eh
Nuclear Repulsion	2870.37631002	Eh
Electronic Energy	-5012.17003184	Eh
One Electron Energy	-8623.26339563	Eh
Two Electron Energy	3611.09336379	Eh
Potential Energy	-4276.41499118	Eh
Kinetic Energy	2134.62126936	Eh
Virial Ratio	2.00336006
Dispersion correction	-0.022538406	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-30.13466	31.78621	1.65155
y	12.33798	-9.23813	3.09984
z	7.57281	-6.80825	0.76455
μ [Debye]			9.13676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.79372182	Eh
Final Single Point Energy	-2141.82044405
Nuclear Repulsion	2870.37631002	Eh
Zero point vibrational energy	0.31051721	Eh
Dispersion correction	-0.022538406	Eh


Total enthalpy	-2141.48345647	Eh
Final Gibbs free energy	-2141.56220603	Eh

Report data

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