CBD_10

Title:	CBD_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280517
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_10
O	0.805372	-1.172752	1.760274
O	-0.235425	1.699043	-1.897217
C	2.652756	1.209740	0.342963
C	1.797066	0.302955	-0.575532
C	4.136641	0.989299	0.045864
C	4.543620	-0.448402	0.337596
C	2.384279	-1.085551	-0.691637
C	0.352240	0.268930	-0.119804
C	3.595855	-1.447418	-0.272827
C	2.240878	2.661248	0.245582
C	-0.059633	-0.431890	1.019553
C	-0.622739	1.008535	-0.785415
C	4.097521	-2.855109	-0.394789
C	2.619760	3.415523	-0.997542
C	-2.321872	0.364410	0.794820
C	-1.371668	-0.383814	1.471338
C	-1.938242	1.058039	-0.344318
C	-3.752181	0.388457	1.271592
C	1.557149	3.235517	1.227689
C	-4.493681	-0.931248	1.033638
C	-4.621875	-1.307094	-0.436817
C	-5.373432	-2.614156	-0.658171
C	-5.495743	-2.986986	-2.129865
H	2.471675	0.893938	1.375281
H	1.799899	0.733877	-1.579183
H	4.740093	1.681101	0.637463
H	4.337019	1.209850	-1.006705
H	4.597302	-0.618745	1.419394
H	5.551958	-0.640589	-0.039721
H	1.742592	-1.829861	-1.156094
H	3.337114	-3.522548	-0.798144
H	4.410160	-3.239730	0.579513
H	4.974028	-2.896727	-1.046173
H	2.261847	2.904877	-1.893673
H	2.192271	4.416995	-0.988821
H	3.703989	3.512550	-1.087835
H	-1.627407	-0.942560	2.362920
H	-2.666802	1.646254	-0.893152
H	-3.768271	0.617850	2.339655
H	-4.287504	1.198456	0.769432
H	1.239705	4.269645	1.167202
H	1.280108	2.685351	2.118976
H	-5.490694	-0.858047	1.478577
H	-3.976908	-1.734419	1.567854
H	-5.132681	-0.499481	-0.974319
H	-3.624763	-1.383482	-0.881271
H	1.614659	-1.327504	1.259664
H	-0.983578	2.191158	-2.233657
H	-6.371085	-2.538838	-0.214240
H	-4.861604	-3.416689	-0.118245
H	-6.029861	-2.214658	-2.687661
H	-4.511154	-3.101495	-2.588034
H	-6.035482	-3.925402	-2.263349

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	1.358594
O1	H47	0.964108
O2	C12	1.364887
O2	H48	0.956610
C3	C4	1.548579
C3	C5	1.529306
C3	C10	1.511953
C3	H24	1.094624
C4	C8	1.515377
C4	C7	1.512035
C4	H25	1.092253
C5	C6	1.522407
C5	H27	1.093936
C5	H26	1.092123
C6	C9	1.506289
C6	H28	1.096442
C6	H29	1.093640
C7	C9	1.332016
C7	H30	1.086959
C8	C11	1.399615
C8	C12	1.393068
C9	C13	1.499379
C10	C14	1.502611
C10	C19	1.327330
C11	C16	1.388473
C12	C17	1.388368
C13	H32	1.093133
C13	H33	1.092839
C13	H31	1.089215
C14	H36	1.092300
C14	H34	1.091747
C14	H35	1.088930
C15	C18	1.507871
C15	C17	1.387778
C15	C16	1.385786
C16	H37	1.082829
C17	H38	1.085364
C18	C20	1.532340
C18	H40	1.093085
C18	H39	1.092538
C19	H41	1.083444
C19	H42	1.083433
C20	C21	1.523132
C20	H44	1.094315
C20	H43	1.094241
C21	C22	1.523892
C21	H45	1.096389
C21	H46	1.094352
C22	C23	1.523104
C22	H49	1.094559
C22	H50	1.094325
C23	H51	1.092204
C23	H52	1.091992
C23	H53	1.090762

Total SCF energy

	Value	Units
Total Energy	-962.76353963	Eh
Nuclear Repulsion	1989.82835557	Eh
Electronic Energy	-2952.59189521	Eh
One Electron Energy	-5265.05294734	Eh
Two Electron Energy	2312.46105214	Eh
Potential Energy	-1924.87709022	Eh
Kinetic Energy	962.11355059	Eh
Virial Ratio	2.00067558
DLPNO-CCSD(T) CCSD Energy	-966.86312717	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.04098839
T1 diagnostic	0.009820648

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.45658	8.57027	0.11369
y	-6.89406	7.02883	0.13477
z	-4.77559	4.17319	-0.60240
μ [Debye]			1.59541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.76353963	Eh
Final Single Point Energy	-967.04098839
Nuclear Repulsion	1989.82835557	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86312717	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.04098839

Report data

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