CBG_27

Title:	CBG_27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280502
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_27
O	0.278697	-2.892946	-1.670109
O	-0.698200	1.610801	-0.503643
C	4.366491	0.314143	0.821992
C	3.218222	-0.484841	1.448166
C	4.922989	-0.306107	-0.453071
C	1.997155	-0.559491	0.567314
C	6.073612	0.490708	-1.055919
C	-0.247884	-0.656965	-1.149648
C	-1.406479	-0.685519	-2.120638
C	1.688621	-1.718120	-0.131360
C	1.169691	0.544260	0.422987
C	0.585933	-1.758234	-0.975636
C	0.063699	0.488543	-0.413819
C	-3.345917	-0.821702	-0.487209
C	-4.694816	-0.340637	-0.026502
C	-2.753956	-0.290291	-1.556579
C	-4.670275	0.311411	1.366978
C	6.630492	-0.140008	-2.325474
C	-2.721551	-1.926021	0.322480
C	-3.960500	1.631498	1.374423
C	-2.825152	1.960171	1.988412
C	-2.265362	3.350623	1.885022
C	-1.994198	1.021702	2.815139
H	4.020791	1.330519	0.609499
H	5.169153	0.409839	1.559445
H	3.564823	-1.496305	1.675845
H	2.944106	-0.026451	2.401158
H	4.122308	-0.400275	-1.193013
H	5.261755	-1.327084	-0.240696
H	6.872769	0.591669	-0.314835
H	5.730739	1.507248	-1.271489
H	-1.469885	-1.684692	-2.552673
H	-1.172835	-0.014099	-2.950686
H	2.315268	-2.598081	-0.025539
H	1.361088	1.463084	0.963721
H	-5.380318	-1.193814	-0.000175
H	-5.100302	0.370543	-0.750085
H	-3.292030	0.483281	-2.098587
H	-4.233150	-0.380655	2.087658
H	-5.705134	0.466909	1.685098
H	7.447600	0.450117	-2.742288
H	7.012612	-1.144395	-2.130338
H	5.857566	-0.225823	-3.092051
H	-2.080527	-1.523842	1.110706
H	-2.102765	-2.579993	-0.290761
H	-3.490168	-2.533872	0.802474
H	-4.450505	2.409361	0.791346
H	0.925588	-3.568133	-1.467297
H	-1.612737	1.363736	-0.682605
H	-2.187646	3.808931	2.874617
H	-2.887186	3.991025	1.260260
H	-1.260893	3.325418	1.457188
H	-1.799278	1.452236	3.800377
H	-1.022340	0.866865	2.338415
H	-2.456449	0.047969	2.960021

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	C12	1.365378
O1	H48	0.956806
O2	C13	1.359420
O2	H49	0.964078
C3	C4	1.532642
C3	C5	1.523216
C3	H24	1.094387
C3	H25	1.094194
C4	C6	1.507474
C4	H26	1.093174
C4	H27	1.092454
C5	C7	1.523901
C5	H29	1.096476
C5	H28	1.094291
C6	C10	1.387717
C6	C11	1.387009
C7	C18	1.523052
C7	H30	1.094555
C7	H31	1.094251
C8	C9	1.511946
C8	C13	1.396681
C8	C12	1.392237
C9	C16	1.513295
C9	H33	1.092874
C9	H32	1.090423
C10	C12	1.389364
C10	H34	1.085457
C11	C13	1.388008
C11	H35	1.083173
C14	C19	1.504975
C14	C15	1.504395
C14	C16	1.332804
C15	C17	1.538686
C15	H36	1.094768
C15	H37	1.092597
C16	H38	1.087065
C17	C20	1.498821
C17	H40	1.093761
C17	H39	1.090602
C18	H42	1.092194
C18	H43	1.091979
C18	H41	1.090709
C19	H44	1.092685
C19	H46	1.091169
C19	H45	1.089330
C20	C21	1.331925
C20	H47	1.088648
C21	C22	1.502468
C21	C23	1.501561
C22	H50	1.093336
C22	H52	1.092078
C22	H51	1.089545
C23	H54	1.093503
C23	H53	1.092725
C23	H55	1.087577

Total SCF energy

	Value	Units
Total Energy	-970.03409226	Eh
Nuclear Repulsion	2021.61085112	Eh
Electronic Energy	-2991.64494337	Eh
One Electron Energy	-5332.57187625	Eh
Two Electron Energy	2340.92693288	Eh
Potential Energy	-1935.59222044	Eh
Kinetic Energy	965.55812818	Eh
Virial Ratio	2.00463562
Dispersion correction	-0.029736193	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00859	-9.90641	0.10218
y	4.51158	-5.20132	-0.68974
z	6.16651	-5.91756	0.24894
μ [Debye]			1.88188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.03409226	Eh
Nuclear Repulsion	2021.61085112	Eh
Zero point vibrational energy	0.4909001	Eh
Dispersion correction	-0.029736193	Eh

Report data

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