CBN_139

Title:	CBN_139
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280482
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_139
O	-1.137082	2.090611	-0.472591
O	-0.154795	-2.484493	0.411636
C	-2.388256	2.017246	0.236645
C	-3.027689	0.668765	-0.032810
C	-2.196735	-0.451542	-0.154593
C	-0.738315	-0.234460	-0.082123
C	-0.267733	1.070029	-0.287669
C	-2.125851	2.200099	1.732300
C	-3.184941	3.188629	-0.314001
C	2.032677	0.383469	-0.168177
C	3.497513	0.743998	-0.255962
C	1.080265	1.376512	-0.348840
C	-4.402453	0.510671	-0.124295
C	0.238495	-1.209599	0.138696
C	-2.780357	-1.695190	-0.400948
C	4.491784	-0.328787	0.165818
C	1.594849	-0.906475	0.092454
C	-4.155399	-1.853840	-0.498019
C	5.935300	0.153810	0.091917
C	-4.964033	-0.734438	-0.345962
C	6.948241	-0.909690	0.498739
C	-4.753763	-3.203395	-0.788708
C	8.388267	-0.419887	0.422855
H	-1.503657	1.394658	2.122658
H	-1.622203	3.150803	1.911647
H	-3.070033	2.190488	2.277068
H	-2.596366	4.098999	-0.205607
H	-3.407399	3.040752	-1.369980
H	-4.118642	3.322730	0.230031
H	3.711568	1.041279	-1.287827
H	3.663468	1.641692	0.346938
H	1.367115	2.405482	-0.524291
H	-5.053805	1.368641	-0.020622
H	-2.146669	-2.560341	-0.520895
H	4.379952	-1.211365	-0.471993
H	4.271852	-0.654918	1.187584
H	2.307544	-1.704275	0.267023
H	6.154314	0.490663	-0.927301
H	6.057627	1.033523	0.733132
H	-6.041757	-0.833677	-0.407631
H	6.825093	-1.787697	-0.142884
H	6.727806	-1.245552	1.516741
H	-5.671760	-3.359944	-0.221384
H	-5.003704	-3.297871	-1.847728
H	-4.060005	-4.005750	-0.540016
H	0.623449	-3.020316	0.564492
H	8.644411	-0.108799	-0.592082
H	8.546635	0.438308	1.079283
H	9.092847	-1.197995	0.718753

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C3	1.440081
O1	C7	1.353348
O2	C14	1.361811
O2	H46	0.957149
C3	C8	1.529469
C3	C9	1.519887
C3	C4	1.516536
C4	C5	1.400144
C4	C13	1.386845
C5	C6	1.476267
C5	C15	1.395695
C6	C7	1.401923
C6	C14	1.397789
C7	C12	1.383753
C8	H25	1.090718
C8	H26	1.090112
C8	H24	1.090064
C9	H27	1.089469
C9	H28	1.089241
C9	H29	1.088922
C10	C11	1.511103
C10	C12	1.387754
C10	C17	1.386931
C11	C16	1.522281
C11	H30	1.094962
C11	H31	1.094022
C12	H32	1.082518
C13	C20	1.383765
C13	H33	1.082183
C14	C17	1.390582
C15	C18	1.387564
C15	H34	1.079089
C16	C19	1.523844
C16	H36	1.094869
C16	H35	1.094648
C17	H37	1.083925
C18	C22	1.504606
C18	C20	1.389270
C19	C21	1.524003
C19	H38	1.095556
C19	H39	1.095452
C20	H40	1.084039
C21	C23	1.522938
C21	H41	1.094414
C21	H42	1.094405
C22	H44	1.092209
C22	H43	1.090451
C22	H45	1.089459
C23	H47	1.092009
C23	H48	1.092006
C23	H49	1.090615

Total SCF energy

	Value	Units
Total Energy	-966.45568622	Eh
Nuclear Repulsion	1877.97529867	Eh
Electronic Energy	-2844.43098489	Eh
One Electron Energy	-5041.24620085	Eh
Two Electron Energy	2196.81521596	Eh
Potential Energy	-1928.38858735	Eh
Kinetic Energy	961.93290113	Eh
Virial Ratio	2.00470177
Dispersion correction	-0.021672760	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.45744	-26.02024	0.43720
y	0.68485	-1.02937	-0.34452
z	3.80345	-3.48271	0.32074
μ [Debye]			1.63291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45568622	Eh
Final Single Point Energy	-966.47735913
Nuclear Repulsion	1877.97529867	Eh
Zero point vibrational energy	0.42539522	Eh
Dispersion correction	-0.021672760	Eh


Total enthalpy	-966.02818562	Eh
Final Gibbs free energy	-966.10153573	Eh

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