CBN_14

Title:	CBN_14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280481
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

49
CBN_14
O	-0.869957	1.734425	0.878832
O	-0.399870	-2.099489	-1.907549
C	-2.228541	1.945380	0.449346
C	-2.905816	0.598561	0.286217
C	-2.150308	-0.472640	-0.203292
C	-0.715482	-0.238772	-0.461341
C	-0.123969	0.874901	0.147229
C	-2.828857	2.798718	1.554327
C	-2.220218	2.708170	-0.876229
C	2.059233	0.305250	-0.671252
C	3.543370	0.546524	-0.732110
C	1.235124	1.138245	0.066431
C	-4.249785	0.409757	0.575390
C	0.132307	-1.042802	-1.233817
C	-2.769252	-1.715314	-0.355177
C	4.292594	-0.151653	0.405022
C	1.490735	-0.776112	-1.331623
C	-4.111812	-1.905861	-0.065329
C	5.796089	0.087086	0.362841
C	-4.851000	-0.822606	0.395949
C	6.547869	-0.602761	1.495046
C	-4.755299	-3.254738	-0.238915
C	8.050311	-0.357821	1.447893
H	-2.203455	3.678626	1.701199
H	-3.830967	3.135571	1.293361
H	-2.873780	2.242662	2.489866
H	-1.735750	2.126540	-1.660560
H	-3.243649	2.911815	-1.191600
H	-1.688765	3.653830	-0.762142
H	3.934509	0.196492	-1.691259
H	3.740302	1.620649	-0.686577
H	1.623434	2.011762	0.574078
H	-4.843714	1.234010	0.948168
H	-2.188494	-2.554575	-0.705071
H	4.087385	-1.225941	0.361959
H	3.889926	0.194848	1.361668
H	2.113915	-1.425541	-1.939218
H	6.192959	-0.258636	-0.598276
H	5.994017	1.164045	0.400993
H	-5.903544	-0.944689	0.625279
H	6.349308	-1.678173	1.455712
H	6.149315	-0.257121	2.453676
H	-5.136552	-3.633009	0.711308
H	-5.598342	-3.201508	-0.929970
H	-4.046575	-3.983440	-0.630112
H	0.294955	-2.527093	-2.408037
H	8.478963	-0.722328	0.511887
H	8.277069	0.708013	1.519884
H	8.564907	-0.862055	2.266679

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	1.440386
O1	C7	1.352968
O2	C14	1.361512
O2	H46	0.957139
C3	C9	1.529401
C3	C8	1.519720
C3	C4	1.516322
C4	C5	1.399244
C4	C13	1.387631
C5	C6	1.476485
C5	C15	1.396567
C6	C14	1.400689
C6	C7	1.400183
C7	C12	1.386727
C8	H24	1.089466
C8	H26	1.089243
C8	H25	1.088943
C9	H29	1.090748
C9	H28	1.090111
C9	H27	1.090036
C10	C11	1.504852
C10	C17	1.388749
C10	C12	1.384634
C11	C16	1.530313
C11	H30	1.093380
C11	H31	1.092978
C12	H32	1.082369
C13	C20	1.382887
C13	H33	1.082177
C14	C17	1.387810
C15	C18	1.386646
C15	H34	1.078918
C16	C19	1.522916
C16	H35	1.094559
C16	H36	1.094247
C17	H37	1.085948
C18	C22	1.504552
C18	C20	1.390186
C19	C21	1.524123
C19	H38	1.095799
C19	H39	1.095660
C20	H40	1.084133
C21	C23	1.523007
C21	H41	1.094296
C21	H42	1.094205
C22	H43	1.091497
C22	H44	1.091381
C22	H45	1.089188
C23	H47	1.092115
C23	H48	1.092064
C23	H49	1.090629

Total SCF energy

	Value	Units
Total Energy	-966.45722503	Eh
Nuclear Repulsion	1883.33179611	Eh
Electronic Energy	-2849.78902114	Eh
One Electron Energy	-5052.00346545	Eh
Two Electron Energy	2202.21444431	Eh
Potential Energy	-1928.39597206	Eh
Kinetic Energy	961.93874703	Eh
Virial Ratio	2.00469726
Dispersion correction	-0.021841100	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.97227	-24.71299	0.25928
y	1.76480	-1.97623	-0.21143
z	5.01952	-5.44729	-0.42778
μ [Debye]			1.38036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45722503	Eh
Nuclear Repulsion	1883.33179611	Eh
Zero point vibrational energy	0.4254562	Eh
Dispersion correction	-0.021841100	Eh

Report data

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