CBG_489

Title:	CBG_489
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280500
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

55
CBG_489
O	-0.147556	-3.555174	-1.481284
O	-1.137299	-0.766584	2.246251
C	3.721042	0.227516	0.837391
C	3.492567	-1.286889	0.917404
C	3.171933	0.867882	-0.431833
C	2.040075	-1.663962	0.764158
C	3.367443	2.378412	-0.476843
C	-0.708482	-2.176379	0.346120
C	-2.187134	-2.390179	0.099248
C	1.621046	-2.478119	-0.276613
C	1.085194	-1.130099	1.617329
C	0.268428	-2.741016	-0.467083
C	-0.261431	-1.363477	1.392719
C	-2.718211	-0.307150	-1.235870
C	-3.338353	1.060982	-1.311393
C	-2.910507	-1.089614	-0.175508
C	-2.277771	2.179020	-1.380048
C	2.679213	3.026408	-1.670927
C	-1.820429	-0.688836	-2.377969
C	-1.234110	2.069553	-0.307187
C	-1.092332	2.816179	0.785645
C	0.029096	2.553052	1.750433
C	-1.996421	3.952472	1.167977
H	3.256821	0.708322	1.704018
H	4.793253	0.428153	0.919984
H	4.075293	-1.785276	0.138817
H	3.870450	-1.655677	1.874497
H	2.102864	0.646143	-0.512607
H	3.640520	0.409404	-1.310102
H	4.437081	2.609537	-0.491198
H	2.974719	2.815165	0.446687
H	-2.632774	-2.873205	0.971867
H	-2.309030	-3.084170	-0.731050
H	2.349596	-2.901314	-0.960873
H	1.362178	-0.486323	2.441971
H	-3.971047	1.222570	-0.436091
H	-3.979057	1.132844	-2.196226
H	-3.607510	-0.740027	0.584609
H	-2.785118	3.143141	-1.345314
H	-1.780370	2.136304	-2.353474
H	1.600065	2.860742	-1.631502
H	2.848001	4.103751	-1.696107
H	3.045994	2.610469	-2.611975
H	-1.667277	-1.763752	-2.444233
H	-0.833564	-0.229321	-2.271097
H	-2.237035	-0.338693	-3.324549
H	-0.515911	1.263217	-0.440822
H	0.617519	-3.874755	-1.958693
H	-1.962400	-0.596275	1.785769
H	0.642736	3.448139	1.885654
H	0.669490	1.742536	1.403867
H	-0.358798	2.276731	2.734051
H	-2.820696	4.098992	0.473563
H	-1.432661	4.887051	1.228618
H	-2.420154	3.778210	2.160360

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	1.365467
O1	H48	0.956761
O2	C13	1.360861
O2	H49	0.960125
C3	C4	1.533631
C3	C5	1.523981
C3	H24	1.094403
C3	H25	1.093944
C4	C6	1.508443
C4	H27	1.093081
C4	H26	1.092775
C5	C7	1.523795
C5	H29	1.095962
C5	H28	1.094806
C6	C11	1.387339
C6	C10	1.386233
C7	C18	1.522956
C7	H31	1.094483
C7	H30	1.094418
C8	C9	1.514288
C8	C13	1.398583
C8	C12	1.390851
C9	C16	1.513350
C9	H32	1.092416
C9	H33	1.088980
C10	C12	1.391032
C10	H34	1.085399
C11	C13	1.385032
C11	H35	1.082221
C14	C15	1.504016
C14	C19	1.502028
C14	C16	1.331764
C15	C17	1.542581
C15	H37	1.094804
C15	H36	1.092047
C16	H38	1.088945
C17	C20	1.500747
C17	H40	1.093979
C17	H39	1.090017
C18	H41	1.092502
C18	H43	1.092293
C18	H42	1.090776
C19	H45	1.093836
C19	H46	1.091867
C19	H44	1.087792
C20	C21	1.331102
C20	H47	1.088047
C21	C22	1.502549
C21	C23	1.501571
C22	H50	1.093627
C22	H52	1.092849
C22	H51	1.089564
C23	H54	1.093133
C23	H55	1.093042
C23	H53	1.087708

Total SCF energy

	Value	Units
Total Energy	-970.03101812	Eh
Nuclear Repulsion	2088.87497118	Eh
Electronic Energy	-3058.90598929	Eh
One Electron Energy	-5467.11439531	Eh
Two Electron Energy	2408.20840602	Eh
Potential Energy	-1935.57585615	Eh
Kinetic Energy	965.54483804	Eh
Virial Ratio	2.00464627
Dispersion correction	-0.032874790	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.74592	-6.56242	0.18350
y	24.04755	-23.92642	0.12113
z	-5.67955	5.02924	-0.65031
μ [Debye]			1.74487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-970.03101812	Eh
Nuclear Repulsion	2088.87497118	Eh
Zero point vibrational energy	0.49096657	Eh
Dispersion correction	-0.032874790	Eh

Report data

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