CBD_84

Title:	CBD_84
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280508
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
CBD_84
O	0.972134	-1.455822	1.594924
O	0.345281	0.457141	-2.724207
C	2.368327	1.255497	0.257018
C	2.165250	0.014542	-0.646696
C	3.863125	1.535210	0.418128
C	4.564233	0.369778	1.101991
C	3.146285	-1.085921	-0.311418
C	0.731247	-0.471430	-0.593259
C	4.208413	-0.956114	0.481925
C	1.594152	2.452637	-0.246514
C	0.208918	-1.145300	0.514853
C	-0.153891	-0.198159	-1.635560
C	5.118738	-2.105521	0.794933
C	2.106099	3.152060	-1.473809
C	-1.990238	-1.221628	-0.462971
C	-1.129500	-1.514140	0.580853
C	-1.490077	-0.565328	-1.580619
C	-3.454247	-1.559217	-0.367781
C	0.493163	2.854805	0.376347
C	-4.272160	-0.420210	0.245099
C	-5.754344	-0.755142	0.363743
C	-6.616023	0.390876	0.890484
C	-6.287877	0.809273	2.319356
H	1.969413	1.008946	1.246089
H	2.359478	0.309232	-1.680340
H	4.009674	2.454186	0.989755
H	4.314819	1.695253	-0.565263
H	4.313865	0.346048	2.169232
H	5.649032	0.501566	1.058352
H	2.941459	-2.052185	-0.765087
H	4.765601	-3.034633	0.349499
H	5.198972	-2.251575	1.875323
H	6.129033	-1.908655	0.427791
H	2.218602	2.455186	-2.306697
H	1.421682	3.939566	-1.785518
H	3.083050	3.605936	-1.293154
H	-1.476643	-2.034258	1.464692
H	-2.146169	-0.333034	-2.413872
H	-3.845213	-1.790966	-1.362346
H	-3.582771	-2.460476	0.237059
H	-0.082551	3.700401	0.019476
H	0.123372	2.342130	1.256237
H	-4.145555	0.480126	-0.365258
H	-3.855034	-0.182282	1.226894
H	-6.128483	-1.058021	-0.619361
H	-5.875817	-1.627375	1.015863
H	1.905953	-1.370739	1.370511
H	-0.364976	0.612788	-3.345787
H	-7.666526	0.093262	0.837484
H	-6.511864	1.253305	0.224495
H	-5.277733	1.212245	2.402589
H	-6.975830	1.578618	2.672098
H	-6.361894	-0.040276	3.002230

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	C11	1.358483
O1	H47	0.964167
O2	C12	1.365190
O2	H48	0.956584
C3	C4	1.548518
C3	C5	1.529254
C3	C10	1.511964
C3	H24	1.094615
C4	C8	1.515054
C4	C7	1.511906
C4	H25	1.092239
C5	C6	1.522318
C5	H27	1.093937
C5	H26	1.092131
C6	C9	1.506346
C6	H28	1.096472
C6	H29	1.093646
C7	C9	1.332051
C7	H30	1.086939
C8	C11	1.398156
C8	C12	1.394467
C9	C13	1.499267
C10	C14	1.502510
C10	C19	1.327355
C11	C16	1.389878
C12	C17	1.386804
C13	H32	1.093166
C13	H33	1.092815
C13	H31	1.089204
C14	H36	1.092279
C14	H34	1.091784
C14	H35	1.088924
C15	C18	1.505440
C15	C17	1.389254
C15	C16	1.384197
C16	H37	1.082683
C17	H38	1.085692
C18	C20	1.530340
C18	H39	1.093491
C18	H40	1.092986
C19	H41	1.083437
C19	H42	1.083415
C20	C21	1.524180
C20	H43	1.095066
C20	H44	1.092943
C21	C22	1.527516
C21	H46	1.095813
C21	H45	1.094627
C22	C23	1.524602
C22	H50	1.094611
C22	H49	1.093133
C23	H53	1.092487
C23	H51	1.090736
C23	H52	1.090687

Total SCF energy

	Value	Units
Total Energy	-962.76333277	Eh
Nuclear Repulsion	1972.92099495	Eh
Electronic Energy	-2935.68432772	Eh
One Electron Energy	-5231.21471199	Eh
Two Electron Energy	2295.53038427	Eh
Potential Energy	-1924.87780337	Eh
Kinetic Energy	962.11447060	Eh
Virial Ratio	2.00067441
DLPNO-CCSD(T) CCSD Energy	-966.86181317	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03966048
T1 diagnostic	0.009832462

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.02378	13.21356	0.18978
y	6.82829	-6.64832	0.17997
z	6.72369	-7.29338	-0.56969
μ [Debye]			1.59335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.76333277	Eh
Nuclear Repulsion	1972.92099495	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86181317	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03966048

Report data

Creative Commons License

This HTML file

Creative Commons License