GANGALEOIDIN_6

Title:	GANGALEOIDIN_6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285977
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_6
Cl	1.799028	-2.944502	-0.997415
Cl	5.097138	0.044941	1.818967
O	0.349543	-0.381684	-1.568638
O	-0.001857	2.396321	-1.229388
O	-4.304134	1.585176	0.610229
O	4.123101	-2.308003	0.565265
O	2.045907	3.125956	-1.461671
O	-4.300765	-1.248121	1.522188
O	-4.900483	-1.586661	-0.610486
C	-0.825214	0.135883	-1.001722
C	-1.864150	-0.737945	-0.687721
C	1.899557	1.036339	-0.411262
C	-0.950330	1.492809	-0.797720
C	1.458382	-0.220993	-0.828293
C	-3.014254	-0.200684	-0.129555
C	3.008228	1.198877	0.435098
C	-3.138959	1.177381	0.091455
C	-2.100194	2.031040	-0.250635
C	1.319886	2.269192	-1.063818
C	2.209668	-1.353100	-0.512458
C	-1.725929	-2.211179	-0.950748
C	3.718436	0.051729	0.779419
C	3.323415	-1.159154	0.262073
C	3.450754	2.534202	0.952534
C	-4.182521	-1.083934	0.208159
C	-4.518892	2.971343	0.806632
C	-5.426715	-2.023628	1.949479
H	-2.164390	3.102037	-0.134680
H	-1.212131	-2.703089	-0.122039
H	-2.700907	-2.676072	-1.067445
H	-1.153901	-2.391987	-1.857697
H	3.865456	2.437155	1.953841
H	4.218594	2.952451	0.300805
H	2.630640	3.244014	0.980609
H	-4.466864	3.514181	-0.139575
H	-3.795894	3.384240	1.513900
H	-5.518564	3.062445	1.219544
H	-6.351476	-1.556899	1.615553
H	-5.376748	-2.041343	3.033360
H	-5.368651	-3.032635	1.545037
H	4.666519	-2.168955	1.371600
H	3.613596	-3.143097	0.502601

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	1.713584
Cl2	C22	1.726709
O3	C10	1.403326
O3	C14	1.342928
O4	C13	1.379229
O4	C19	1.338125
O5	C26	1.416388
O5	C17	1.339050
O6	C23	1.432228
O6	H41	0.982249
O6	H42	0.980257
O7	C19	1.191402
O8	C27	1.432394
O8	C25	1.329515
O9	C25	1.199326
C10	C11	1.393399
C10	C13	1.377868
C11	C21	1.502899
C11	C15	1.386700
C12	C19	1.510554
C12	C16	1.404242
C12	C14	1.396221
C13	C18	1.382455
C14	C20	1.394937
C15	C25	1.503007
C15	C17	1.401235
C16	C24	1.498887
C16	C22	1.392444
C17	C18	1.387369
C18	H28	1.079167
C20	C23	1.370382
C21	H29	1.092118
C21	H31	1.087412
C21	H30	1.086428
C22	C23	1.374746
C24	H33	1.090533
C24	H32	1.088123
C24	H34	1.084992
C26	H36	1.092446
C26	H35	1.092102
C26	H37	1.085422
C27	H40	1.088595
C27	H38	1.088359
C27	H39	1.085177

Total SCF energy

	Value	Units
Total Energy	-2141.73540646	Eh
Nuclear Repulsion	2873.17902795	Eh
Electronic Energy	-5014.91443441	Eh
One Electron Energy	-8629.00883765	Eh
Two Electron Energy	3614.09440324	Eh
Potential Energy	-4276.28562964	Eh
Kinetic Energy	2134.55022318	Eh
Virial Ratio	2.00336613
Dispersion correction	-0.022670199	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98665	32.30467	4.31802
y	5.90024	-8.14517	-2.24493
z	9.15760	-6.44598	2.71162
μ [Debye]			14.16078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2141.73540646	Eh
Final Single Point Energy	-2141.76241485
Nuclear Repulsion	2873.17902795	Eh
Zero point vibrational energy	0.30844187	Eh
Dispersion correction	-0.022670199	Eh


Total enthalpy	-2141.42698652	Eh
Final Gibbs free energy	-2141.5067614	Eh

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