CBG_607

Title:	CBG_607
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280497
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_607
O	0.039404	-3.351561	-1.661272
O	-1.012516	-0.399744	1.918711
C	3.718337	0.722483	-0.679075
C	3.540450	-0.487817	0.243242
C	5.117667	1.331126	-0.647947
C	2.128069	-1.009290	0.224794
C	6.217741	0.422947	-1.188910
C	-0.546468	-1.915838	0.112472
C	-1.966697	-2.436444	0.081197
C	1.743430	-1.968127	-0.703527
C	1.173617	-0.496934	1.088310
C	0.428308	-2.408968	-0.752482
C	-0.140911	-0.941087	1.026514
C	-3.119214	-0.443279	-0.984391
C	-4.194921	0.607610	-0.947029
C	-3.036241	-1.372326	-0.032386
C	-3.638267	2.035357	-0.791786
C	7.579497	1.104901	-1.219334
C	-2.143831	-0.354042	-2.125306
C	-2.782494	2.197661	0.432008
C	-3.172712	2.601134	1.639736
C	-2.196943	2.697141	2.778195
C	-4.582287	2.988626	1.985742
H	3.466851	0.429145	-1.703575
H	2.986349	1.483027	-0.394718
H	4.223664	-1.286435	-0.053185
H	3.812044	-0.203613	1.263453
H	5.363533	1.623477	0.379105
H	5.110502	2.257379	-1.230815
H	5.947295	0.096014	-2.198245
H	6.284448	-0.484481	-0.583106
H	-2.146188	-3.011444	0.993013
H	-2.057498	-3.144533	-0.742609
H	2.473834	-2.379708	-1.393538
H	1.428929	0.257963	1.821488
H	-4.876659	0.402339	-0.118917
H	-4.780276	0.558184	-1.871101
H	-3.803721	-1.373789	0.737942
H	-4.476225	2.733630	-0.781028
H	-3.046652	2.289033	-1.675047
H	7.559090	1.996097	-1.850152
H	7.883204	1.418327	-0.218251
H	8.352919	0.440913	-1.607323
H	-1.326009	0.332778	-1.890474
H	-2.637878	0.023156	-3.022584
H	-1.697303	-1.318710	-2.360692
H	-1.736567	1.924550	0.316143
H	0.794956	-3.603980	-2.191198
H	-1.900524	-0.406865	1.545119
H	-1.200927	2.372579	2.482855
H	-2.516512	2.074446	3.617948
H	-2.137767	3.723829	3.149967
H	-4.615952	4.012697	2.366494
H	-4.965081	2.346655	2.783409
H	-5.266685	2.917472	1.143062

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	1.365880
O1	H48	0.956763
O2	C13	1.359692
O2	H49	0.963421
C3	C4	1.532037
C3	C5	1.526283
C3	H24	1.094940
C3	H25	1.093203
C4	C6	1.505687
C4	H27	1.093328
C4	H26	1.091989
C5	C7	1.525645
C5	H28	1.095790
C5	H29	1.094409
C6	C10	1.388919
C6	C11	1.385333
C7	C18	1.523275
C7	H30	1.094890
C7	H31	1.093103
C8	C9	1.512964
C8	C13	1.396456
C8	C12	1.393381
C9	C16	1.513001
C9	H32	1.092818
C9	H33	1.090088
C10	C12	1.387906
C10	H34	1.085820
C11	C13	1.388911
C11	H35	1.082868
C14	C15	1.504297
C14	C19	1.503670
C14	C16	1.332789
C15	C17	1.540268
C15	H37	1.094985
C15	H36	1.092095
C16	H38	1.087397
C17	C20	1.502119
C17	H40	1.092936
C17	H39	1.090814
C18	H42	1.092081
C18	H41	1.092052
C18	H43	1.090687
C19	H44	1.093481
C19	H45	1.091544
C19	H46	1.088751
C20	C21	1.331791
C20	H47	1.087188
C21	C22	1.502475
C21	C23	1.502256
C22	H52	1.093528
C22	H51	1.093187
C22	H50	1.088400
C23	H54	1.093129
C23	H53	1.093081
C23	H55	1.087921

Total SCF energy

	Value	Units
Total Energy	-970.03268691	Eh
Nuclear Repulsion	1960.08386930	Eh
Electronic Energy	-2930.11655621	Eh
One Electron Energy	-5209.48587257	Eh
Two Electron Energy	2279.36931636	Eh
Potential Energy	-1935.58895304	Eh
Kinetic Energy	965.55626613	Eh
Virial Ratio	2.00463611
Dispersion correction	-0.027764722	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.16526	-10.09569	0.06957
y	17.95033	-17.89627	0.05406
z	-2.63151	1.96718	-0.66433
μ [Debye]			1.70338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.03268691	Eh
Nuclear Repulsion	1960.0838693	Eh
Zero point vibrational energy	0.4907344	Eh
Dispersion correction	-0.027764722	Eh

Report data

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