CBG_1126

Title:	CBG_1126
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280507
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_1126
O	-0.331240	-1.367889	-1.772530
O	0.630110	-0.400551	2.782700
C	5.001350	-0.383399	-0.686427
C	4.270394	-1.658161	-0.259757
C	6.481620	-0.607844	-0.964926
C	2.811074	-1.415990	0.021926
C	7.214293	0.659713	-1.388530
C	0.091408	-0.863720	0.536379
C	-1.373860	-0.623101	0.818370
C	1.871687	-1.512193	-0.991317
C	2.394337	-1.034206	1.291424
C	0.534598	-1.235231	-0.735538
C	1.055487	-0.763586	1.537581
C	-3.069642	0.384162	-0.811351
C	-3.526207	1.617441	-1.562670
C	-1.973764	0.447658	-0.052557
C	-4.295591	2.614075	-0.675949
C	8.695759	0.430063	-1.656949
C	-3.940926	-0.830243	-0.962409
C	-5.575071	2.063150	-0.121002
C	-5.815028	1.642831	1.119539
C	-7.161153	1.093114	1.500309
C	-4.807464	1.642656	2.233206
H	4.514689	0.024315	-1.577759
H	4.884068	0.374117	0.095037
H	4.370227	-2.411196	-1.045580
H	4.753210	-2.069466	0.630999
H	6.593703	-1.368517	-1.745492
H	6.961421	-1.020829	-0.070469
H	7.095756	1.420270	-0.610616
H	6.737333	1.067887	-2.284788
H	-1.478260	-0.325330	1.861865
H	-1.919999	-1.562499	0.711669
H	2.157176	-1.799763	-1.995305
H	3.116452	-0.951706	2.098007
H	-4.157192	1.322080	-2.405323
H	-2.659496	2.130395	-1.984597
H	-1.427320	1.389066	-0.040901
H	-4.524253	3.498081	-1.277815
H	-3.634125	2.948801	0.123706
H	8.841825	-0.303742	-2.452436
H	9.196479	1.350718	-1.959075
H	9.202808	0.053626	-0.765940
H	-4.956703	-0.600254	-0.634552
H	-3.588937	-1.690098	-0.397240
H	-4.006212	-1.119012	-2.014627
H	-6.388930	1.982033	-0.838888
H	-1.139183	-0.878912	-1.579412
H	1.381430	-0.379791	3.374535
H	-7.854755	1.101639	0.660291
H	-7.602441	1.673587	2.314815
H	-7.071621	0.064621	1.861070
H	-5.187385	2.198074	3.094436
H	-3.848437	2.065912	1.945984
H	-4.626763	0.619243	2.573314

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	1.357434
O1	H48	0.963932
O2	C13	1.364940
O2	H49	0.956651
C3	C4	1.530151
C3	C5	1.522871
C3	H25	1.094656
C3	H24	1.094323
C4	C6	1.505858
C4	H27	1.093494
C4	H26	1.092953
C5	C7	1.524123
C5	H29	1.095819
C5	H28	1.095659
C6	C11	1.389624
C6	C10	1.385050
C7	C18	1.523000
C7	H30	1.094371
C7	H31	1.094246
C8	C9	1.511432
C8	C12	1.397215
C8	C13	1.393514
C9	C16	1.504966
C9	H33	1.091843
C9	H32	1.090160
C10	C12	1.389222
C10	H34	1.082678
C11	C13	1.387929
C11	H35	1.085741
C14	C15	1.514566
C14	C19	1.502243
C14	C16	1.334447
C15	C17	1.539969
C15	H36	1.093364
C15	H37	1.091940
C16	H38	1.088571
C17	C20	1.499518
C17	H39	1.093616
C17	H40	1.090425
C18	H43	1.092108
C18	H41	1.092064
C18	H42	1.090691
C19	H46	1.093075
C19	H44	1.091874
C19	H45	1.087503
C20	C21	1.331612
C20	H47	1.088259
C21	C22	1.503073
C21	C23	1.501812
C22	H52	1.093601
C22	H51	1.093208
C22	H50	1.089397
C23	H55	1.093481
C23	H53	1.092953
C23	H54	1.086911

Total SCF energy

	Value	Units
Total Energy	-970.03925789	Eh
Nuclear Repulsion	1854.88591520	Eh
Electronic Energy	-2824.92517308	Eh
One Electron Energy	-4998.91241354	Eh
Two Electron Energy	2173.98724045	Eh
Potential Energy	-1935.42745291	Eh
Kinetic Energy	965.38819502	Eh
Virial Ratio	2.00481782
Dispersion correction	-0.024782356	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.97020	-4.10974	-0.13954
y	8.17549	-7.79506	0.38043
z	-3.10681	3.65792	0.55111
μ [Debye]			1.73871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.03925789	Eh
Nuclear Repulsion	1854.8859152	Eh
Zero point vibrational energy	0.49067563	Eh
Dispersion correction	-0.024782356	Eh

Report data

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