CBG_191

Title:	CBG_191
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280505
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_191
O	0.460136	-3.383455	-1.023687
O	-0.642485	1.176621	-0.273309
C	4.508481	0.258493	0.928595
C	3.451821	-0.564519	1.673129
C	5.015157	-0.403704	-0.346040
C	2.190309	-0.772226	0.873922
C	6.071066	0.420935	-1.072036
C	-0.130456	-1.127012	-0.694884
C	-1.341310	-1.282539	-1.585382
C	1.895580	-2.007353	0.314030
C	1.312120	0.281916	0.667558
C	0.751727	-2.176983	-0.457435
C	0.169639	0.099771	-0.097057
C	-3.619321	-0.233814	-1.077300
C	-4.840439	-0.212367	-0.192089
C	-2.636503	-1.104576	-0.840278
C	-4.957242	1.052207	0.677264
C	6.577901	-0.249797	-2.342068
C	-3.618787	0.774694	-2.192946
C	-3.812424	1.182352	1.635095
C	-2.941011	2.181228	1.761260
C	-1.833013	2.112876	2.773639
C	-2.942785	3.435593	0.935095
H	4.091465	1.240421	0.684536
H	5.350397	0.441151	1.603205
H	3.874845	-1.535717	1.942693
H	3.202959	-0.060959	2.610213
H	4.173180	-0.587050	-1.020555
H	5.429008	-1.389369	-0.102453
H	6.911254	0.610907	-0.396675
H	5.652276	1.401716	-1.317356
H	-1.320633	-2.279284	-2.025195
H	-1.264444	-0.573535	-2.411223
H	2.565401	-2.846835	0.471602
H	1.493958	1.256799	1.102690
H	-4.827419	-1.088941	0.459317
H	-5.737355	-0.294486	-0.814104
H	-2.759832	-1.778577	0.003730
H	-5.892939	0.985194	1.240431
H	-5.050281	1.934660	0.043946
H	7.031263	-1.218477	-2.120693
H	5.761641	-0.422622	-3.046496
H	7.328584	0.359808	-2.846613
H	-2.739570	0.712649	-2.829174
H	-3.669304	1.792930	-1.799075
H	-4.500680	0.638127	-2.823097
H	-3.679776	0.326550	2.294576
H	1.151331	-4.007130	-0.803247
H	-1.553501	0.875633	-0.372807
H	-1.858143	1.181648	3.338204
H	-1.897209	2.946112	3.478592
H	-0.863811	2.183998	2.274706
H	-3.761177	3.483114	0.219995
H	-2.001285	3.519373	0.386413
H	-3.012653	4.314565	1.580772

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	1.364273
O1	H48	0.956721
O2	C13	1.360226
O2	H49	0.964595
C3	C4	1.532387
C3	C5	1.523128
C3	H24	1.094372
C3	H25	1.094205
C4	C6	1.507742
C4	H26	1.093087
C4	H27	1.092534
C5	C7	1.523825
C5	H29	1.096423
C5	H28	1.094309
C6	C10	1.387762
C6	C11	1.387450
C7	C18	1.523071
C7	H30	1.094586
C7	H31	1.094303
C8	C9	1.511073
C8	C13	1.397301
C8	C12	1.391786
C9	C16	1.504784
C9	H33	1.091150
C9	H32	1.089662
C10	C12	1.390084
C10	H34	1.085458
C11	C13	1.386750
C11	H35	1.082960
C14	C15	1.508373
C14	C19	1.503913
C14	C16	1.334293
C15	C17	1.539014
C15	H37	1.094580
C15	H36	1.092191
C16	H38	1.087123
C17	C20	1.498328
C17	H39	1.094156
C17	H40	1.090170
C18	H41	1.092193
C18	H42	1.091956
C18	H43	1.090738
C19	H45	1.092928
C19	H46	1.092463
C19	H44	1.087041
C20	C21	1.331552
C20	H47	1.088535
C21	C22	1.502412
C21	C23	1.501993
C22	H51	1.093326
C22	H52	1.092403
C22	H50	1.089289
C23	H54	1.092929
C23	H55	1.092873
C23	H53	1.087838

Total SCF energy

	Value	Units
Total Energy	-970.04072985	Eh
Nuclear Repulsion	1953.66464458	Eh
Electronic Energy	-2923.70537443	Eh
One Electron Energy	-5196.70908870	Eh
Two Electron Energy	2273.00371426	Eh
Potential Energy	-1935.42904189	Eh
Kinetic Energy	965.38831204	Eh
Virial Ratio	2.00481922
Dispersion correction	-0.027986571	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.53223	-7.55637	-0.02415
y	11.63344	-11.98849	-0.35505
z	-0.41614	0.45061	0.03447
μ [Debye]			0.90878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.04072985	Eh
Nuclear Repulsion	1953.66464458	Eh
Zero point vibrational energy	0.49094543	Eh
Dispersion correction	-0.027986571	Eh

Report data

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