GANGALEOIDIN_4

Title:	GANGALEOIDIN_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285979
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_4
Cl	-1.387494	-3.002579	0.583446
Cl	-5.370912	-0.126883	-1.489584
O	-0.317116	-0.364073	1.455382
O	-0.137913	2.393210	0.976260
O	4.104672	1.892901	-0.925045
O	-3.851333	-2.526641	-0.807998
O	-2.102681	2.968231	1.751600
O	4.247370	-2.054147	-0.151426
O	5.258479	-0.274952	-0.899844
C	0.790736	0.170337	0.846838
C	1.908052	-0.617494	0.622668
C	-2.082241	0.943177	0.509170
C	0.814226	1.541729	0.579214
C	-1.484712	-0.294730	0.722803
C	3.040499	-0.025284	-0.010710
C	-3.295438	1.045007	-0.186271
C	3.010529	1.361988	-0.328232
C	1.916355	2.131456	-0.023573
C	-1.501209	2.143943	1.152554
C	-2.079783	-1.463949	0.287040
C	1.883806	-2.029896	1.129523
C	-3.867888	-0.138698	-0.631221
C	-3.294540	-1.391222	-0.399092
C	-3.970000	2.355833	-0.463803
C	4.210245	-0.790534	-0.358671
C	4.145980	3.286971	-1.256143
C	5.431996	-2.812327	-0.509543
H	1.882729	3.193152	-0.209250
H	1.850460	-2.745799	0.309132
H	2.770447	-2.242159	1.721798
H	1.007005	-2.181987	1.746203
H	-4.334715	2.380537	-1.489190
H	-4.831408	2.482132	0.193634
H	-3.310495	3.201638	-0.304401
H	4.065648	3.889607	-0.352613
H	3.349313	3.528535	-1.958209
H	5.111889	3.447885	-1.723275
H	5.604939	-2.733400	-1.579389
H	5.197684	-3.831503	-0.226189
H	6.286748	-2.437823	0.047164
H	-4.686535	-2.337693	-1.251011
H	5.110631	0.694966	-1.034901

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	1.713039
Cl2	C22	1.730898
O3	C14	1.380131
O3	C10	1.372318
O4	C19	1.397065
O4	C13	1.337623
O5	C26	1.433445
O5	C17	1.354697
O6	C23	1.329059
O6	H41	0.964118
O7	C19	1.183248
O8	C27	1.451352
O8	C25	1.281033
O9	C25	1.287434
O9	H42	0.990374
C10	C13	1.397459
C10	C11	1.385397
C11	C21	1.500790
C11	C15	1.426295
C12	C19	1.481006
C12	C16	1.402089
C12	C14	1.391076
C13	C18	1.387739
C14	C20	1.382415
C15	C25	1.440483
C15	C17	1.423461
C16	C24	1.500108
C16	C22	1.388106
C17	C18	1.371902
C18	H28	1.078334
C20	C23	1.397033
C21	H29	1.089344
C21	H30	1.087188
C21	H31	1.082685
C22	C23	1.396935
C24	H33	1.090962
C24	H32	1.088598
C24	H34	1.084316
C26	H35	1.089032
C26	H36	1.089003
C26	H37	1.084936
C27	H40	1.086636
C27	H38	1.086604
C27	H39	1.083472

Total SCF energy

	Value	Units
Total Energy	-2141.80970092	Eh
Nuclear Repulsion	2876.12484064	Eh
Electronic Energy	-5017.93454155	Eh
One Electron Energy	-8635.45864159	Eh
Two Electron Energy	3617.52410003	Eh
Potential Energy	-4276.42793503	Eh
Kinetic Energy	2134.61823411	Eh
Virial Ratio	2.00336897
Dispersion correction	-0.022388667	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.59334	-28.14024	5.45310
y	8.52193	-8.37933	0.14260
z	-4.61527	2.82004	-1.79523
μ [Debye]			14.59698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.80970092	Eh
Final Single Point Energy	-2141.83635977
Nuclear Repulsion	2876.12484064	Eh
Zero point vibrational energy	0.31095586	Eh
Dispersion correction	-0.022388667	Eh


Total enthalpy	-2141.49945218	Eh
Final Gibbs free energy	-2141.57693441	Eh

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