CBG_1

Title:	CBG_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280492
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

55
CBG_1
O	0.066539	-3.371632	-1.619103
O	-1.278032	-0.777766	2.131046
C	3.729881	0.354379	0.894985
C	3.457880	-1.133270	1.146210
C	3.483577	0.788199	-0.544352
C	2.030146	-1.518866	0.853752
C	3.720518	2.275752	-0.772492
C	-0.663413	-2.103634	0.227084
C	-2.107086	-2.423501	-0.088925
C	1.712657	-2.307632	-0.242055
C	0.999402	-1.026685	1.640912
C	0.386437	-2.597019	-0.541307
C	-0.320871	-1.304102	1.320345
C	-2.782319	-0.242099	-1.186005
C	-3.697552	0.948048	-1.273424
C	-2.989177	-1.210383	-0.294171
C	-2.989724	2.278780	-0.962295
C	3.390967	2.715347	-2.192635
C	-1.626592	-0.261353	-2.148888
C	-2.550832	2.380431	0.467191
C	-1.312855	2.451193	0.952959
C	-1.066954	2.551830	2.431500
C	-0.060477	2.430547	0.124465
H	3.097684	0.950833	1.560618
H	4.763819	0.577734	1.174167
H	4.130336	-1.734892	0.529533
H	3.691981	-1.368797	2.187125
H	2.454752	0.542355	-0.826356
H	4.126076	0.208006	-1.216770
H	4.761950	2.519999	-0.541332
H	3.111802	2.845791	-0.063864
H	-2.518857	-3.019519	0.728932
H	-2.137176	-3.060478	-0.973096
H	2.502396	-2.694395	-0.878327
H	1.200545	-0.402948	2.503046
H	-4.540207	0.817426	-0.590213
H	-4.112371	1.003482	-2.285083
H	-3.867980	-1.134145	0.341994
H	-3.690072	3.091363	-1.175855
H	-2.150983	2.415197	-1.645791
H	2.343807	2.513620	-2.428998
H	3.563642	3.782943	-2.334039
H	4.001642	2.180042	-2.922878
H	-1.335641	-1.275863	-2.417840
H	-0.746706	0.220271	-1.715366
H	-1.878209	0.276755	-3.064313
H	-3.365600	2.388960	1.189252
H	0.871939	-3.645858	-2.056837
H	-2.061774	-0.583044	1.606869
H	-0.462231	1.710222	2.775787
H	-1.997770	2.550922	2.997391
H	-0.519459	3.467659	2.670172
H	0.527059	1.539077	0.363903
H	0.565178	3.295342	0.359304
H	-0.247184	2.434154	-0.947041

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	1.365285
O1	H48	0.956807
O2	C13	1.360302
O2	H49	0.962772
C3	C4	1.533036
C3	C5	1.523337
C3	H24	1.094759
C3	H25	1.094010
C4	C6	1.507528
C4	H26	1.092903
C4	H27	1.092603
C5	C7	1.523484
C5	H29	1.096164
C5	H28	1.094736
C6	C11	1.387190
C6	C10	1.386991
C7	C18	1.522713
C7	H30	1.094382
C7	H31	1.094364
C8	C9	1.512074
C8	C13	1.397071
C8	C12	1.391416
C9	C16	1.513891
C9	H32	1.092558
C9	H33	1.090139
C10	C12	1.390020
C10	H34	1.085410
C11	C13	1.386667
C11	H35	1.082950
C14	C19	1.504400
C14	C15	1.503909
C14	C16	1.332566
C15	C17	1.539048
C15	H37	1.094807
C15	H36	1.092660
C16	H38	1.087572
C17	C20	1.498796
C17	H39	1.093794
C17	H40	1.090533
C18	H41	1.092294
C18	H43	1.092122
C18	H42	1.090675
C19	H45	1.092750
C19	H46	1.091272
C19	H44	1.089136
C20	C21	1.331753
C20	H47	1.088711
C21	C22	1.502225
C21	C23	1.501759
C22	H52	1.093370
C22	H50	1.092029
C22	H51	1.089336
C23	H53	1.094188
C23	H54	1.092915
C23	H55	1.087657

Total SCF energy

	Value	Units
Total Energy	-963.91918599	Eh
Nuclear Repulsion	2079.87946065	Eh
Electronic Energy	-3043.79864664	Eh
One Electron Energy	-5446.25486202	Eh
Two Electron Energy	2402.45621538	Eh
Potential Energy	-1927.22264445	Eh
Kinetic Energy	963.30345845	Eh
Virial Ratio	2.00063918
DLPNO-CCSD(T) CCSD Energy	-968.06089856	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23802297
T1 diagnostic	0.009646621

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46850	-8.99330	0.47520
y	21.64982	-21.55119	0.09863
z	-6.53476	5.81223	-0.72252
μ [Debye]			2.21237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-963.91918599	Eh
Final Single Point Energy	-968.23802297
Nuclear Repulsion	2079.87946065	Eh
DLPNO-CCSD(T) CCSD Energy	-968.06089856	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-968.23802297

Report data

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