CBC_10

Title:	CBC_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280555
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
CBC_10
O	1.864499	-0.373711	-1.353446
O	0.459141	-2.125971	2.823985
C	3.254162	-0.242692	-0.976900
C	3.633354	1.233262	-1.178289
C	3.522149	-0.695210	0.430607
C	0.916324	-0.862676	-0.532627
C	4.030026	-1.115578	-1.962126
C	3.118634	2.218662	-0.124597
C	1.206966	-1.277320	0.766352
C	-1.409174	-1.399059	-0.244321
C	2.582438	-1.180474	1.230741
C	-2.821503	-1.408742	-0.766370
C	-0.374985	-0.927199	-1.038493
C	-3.520471	-0.061175	-0.575082
C	0.156142	-1.743410	1.552340
C	-1.139093	-1.806075	1.058593
C	-4.951036	-0.049406	-1.096428
C	1.623959	2.291426	-0.031217
C	-5.644520	1.296087	-0.918356
C	0.859045	2.142283	1.047355
C	-7.076369	1.301405	-1.437284
C	-0.638457	2.197613	0.940515
C	1.364650	1.876829	2.436028
H	4.724615	1.295722	-1.211442
H	3.272803	1.520840	-2.169869
H	4.550749	-0.612569	0.762341
H	3.705544	-2.152140	-1.875154
H	3.851608	-0.777569	-2.983642
H	5.100812	-1.068933	-1.759701
H	3.506751	3.207271	-0.391643
H	3.556336	1.973533	0.843312
H	2.815034	-1.505043	2.235654
H	-2.815836	-1.662892	-1.829463
H	-3.395716	-2.189328	-0.260354
H	-0.554086	-0.594895	-2.053066
H	-2.937764	0.716264	-1.078476
H	-3.513089	0.198219	0.488448
H	-1.940717	-2.175390	1.690190
H	-4.953240	-0.319633	-2.158249
H	-5.531369	-0.826290	-0.586208
H	1.117548	2.465227	-0.978137
H	-5.064608	2.069343	-1.431388
H	-5.636782	1.567065	0.141862
H	-7.548728	2.275070	-1.301532
H	-7.109327	1.062136	-2.502312
H	-7.686279	0.560919	-0.915432
H	-0.337181	-2.429279	3.259171
H	-1.071390	1.237424	1.236693
H	-1.055719	2.958495	1.605785
H	-0.963104	2.412589	-0.076917
H	1.052437	2.677118	3.112364
H	0.933513	0.948933	2.821696
H	2.446588	1.789128	2.493324

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	C3	1.445723
O1	C6	1.346056
O2	C15	1.362073
O2	H47	0.956824
C3	C4	1.537135
C3	C7	1.527928
C3	C5	1.502553
C4	C8	1.531736
C4	H25	1.093585
C4	H24	1.093550
C5	C11	1.326180
C5	H26	1.083926
C6	C9	1.394184
C6	C13	1.388360
C7	H29	1.090749
C7	H28	1.090678
C7	H27	1.089639
C8	C18	1.499356
C8	H30	1.095124
C8	H31	1.090192
C9	C11	1.454977
C9	C15	1.392569
C10	C12	1.505756
C10	C16	1.391471
C10	C13	1.386690
C11	H32	1.081340
C12	C14	1.530060
C12	H34	1.093200
C12	H33	1.093065
C13	H35	1.082526
C14	C17	1.522648
C14	H37	1.094731
C14	H36	1.094241
C15	C16	1.387569
C16	H38	1.085315
C17	C19	1.524133
C17	H40	1.095746
C17	H39	1.095669
C18	C20	1.330659
C18	H41	1.087803
C19	C21	1.522992
C19	H43	1.094327
C19	H42	1.094269
C20	C22	1.502328
C20	C23	1.501504
C21	H46	1.092080
C21	H45	1.092072
C21	H44	1.090676
C22	H48	1.094128
C22	H49	1.093450
C22	H50	1.089394
C23	H52	1.093439
C23	H51	1.093330
C23	H53	1.086998

Total SCF energy

	Value	Units
Total Energy	-968.82741472	Eh
Nuclear Repulsion	2030.94466038	Eh
Electronic Energy	-2999.77207510	Eh
One Electron Energy	-5349.96915627	Eh
Two Electron Energy	2350.19708117	Eh
Potential Energy	-1933.15973707	Eh
Kinetic Energy	964.33232236	Eh
Virial Ratio	2.00466135
Dispersion correction	-0.029704492	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.10174	19.92806	-0.17368
y	14.01836	-14.12397	-0.10561
z	-4.68946	4.94889	0.25943
μ [Debye]			0.83772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.82741472	Eh
Nuclear Repulsion	2030.94466038	Eh
Zero point vibrational energy	0.46900323	Eh
Dispersion correction	-0.029704492	Eh

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