CBD_26

Title:	CBD_26
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280514
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_26
O	1.060691	-1.483390	1.582310
O	0.359855	0.568156	-2.661373
C	2.508530	1.214876	0.268179
C	2.230908	0.006356	-0.659290
C	4.017018	1.436367	0.387017
C	4.697022	0.228600	1.016550
C	3.182124	-1.136750	-0.386244
C	0.783068	-0.431300	-0.569917
C	4.273508	-1.066379	0.374185
C	1.764078	2.452248	-0.179833
C	0.274366	-1.118838	0.536176
C	-0.125432	-0.100987	-1.574964
C	5.151920	-2.255140	0.625473
C	2.262714	3.163797	-1.405644
C	-1.955577	-1.101183	-0.372770
C	-1.072338	-1.448070	0.634968
C	-1.470225	-0.428389	-1.487125
C	-3.424605	-1.404368	-0.243444
C	0.699707	2.878847	0.488752
C	-4.198230	-0.268313	0.428985
C	-5.684748	-0.565635	0.574555
C	-6.464379	0.561942	1.240526
C	-7.948579	0.253075	1.387269
H	2.132539	0.957078	1.263344
H	2.401137	0.321590	-1.691107
H	4.215240	2.333587	0.977305
H	4.442471	1.606853	-0.606254
H	4.480639	0.184618	2.090551
H	5.783896	0.323090	0.940134
H	2.927873	-2.082279	-0.858250
H	6.155405	-2.084062	0.227954
H	4.750395	-3.158955	0.169090
H	5.263970	-2.432886	1.698239
H	3.262629	3.573737	-1.247035
H	2.319101	2.485839	-2.259578
H	1.600656	3.985906	-1.673183
H	-1.407594	-1.983063	1.514515
H	-2.144036	-0.153635	-2.292873
H	-3.849762	-1.593652	-1.232967
H	-3.557824	-2.322134	0.334939
H	0.145612	3.754300	0.171875
H	0.339190	2.357776	1.367557
H	-4.059435	0.650648	-0.149340
H	-3.761463	-0.074399	1.413431
H	-6.114111	-0.767612	-0.413229
H	-5.815436	-1.486463	1.153772
H	1.989172	-1.423641	1.329324
H	-0.364591	0.764653	-3.254353
H	-6.335720	1.480253	0.659384
H	-6.032282	0.764811	2.225160
H	-8.484438	1.074671	1.864190
H	-8.411225	0.075363	0.414077
H	-8.105441	-0.641646	1.993465

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	1.358529
O1	H47	0.964183
O2	C12	1.365116
O2	H48	0.956587
C3	C4	1.548481
C3	C5	1.529286
C3	C10	1.511957
C3	H24	1.094615
C4	C8	1.515180
C4	C7	1.511971
C4	H25	1.092244
C5	C6	1.522307
C5	H27	1.093921
C5	H26	1.092124
C6	C9	1.506309
C6	H28	1.096464
C6	H29	1.093647
C7	C9	1.332037
C7	H30	1.086949
C8	C11	1.398187
C8	C12	1.394489
C9	C13	1.499302
C10	C14	1.502515
C10	C19	1.327358
C11	C16	1.389880
C12	C17	1.386858
C13	H33	1.093149
C13	H31	1.092827
C13	H32	1.089215
C14	H34	1.092263
C14	H35	1.091792
C14	H36	1.088927
C15	C18	1.505553
C15	C17	1.389246
C15	C16	1.384188
C16	H37	1.082690
C17	H38	1.085698
C18	C20	1.530123
C18	H39	1.093500
C18	H40	1.092963
C19	H41	1.083444
C19	H42	1.083414
C20	C21	1.522934
C20	H43	1.094629
C20	H44	1.094304
C21	C22	1.524064
C21	H45	1.095840
C21	H46	1.095671
C22	C23	1.523083
C22	H49	1.094337
C22	H50	1.094243
C23	H52	1.092120
C23	H53	1.092065
C23	H51	1.090696

Total SCF energy

	Value	Units
Total Energy	-962.76515350	Eh
Nuclear Repulsion	1959.57819030	Eh
Electronic Energy	-2922.34334379	Eh
One Electron Energy	-5204.51682017	Eh
Two Electron Energy	2282.17347638	Eh
Potential Energy	-1924.87788464	Eh
Kinetic Energy	962.11273115	Eh
Virial Ratio	2.00067811
DLPNO-CCSD(T) CCSD Energy	-966.86262997	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.04037566
T1 diagnostic	0.009831410

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24185	15.44587	0.20402
y	5.86428	-5.67216	0.19212
z	5.56245	-6.11865	-0.55620
μ [Debye]			1.58306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.7651535	Eh
Final Single Point Energy	-967.04037566
Nuclear Repulsion	1959.5781903	Eh
DLPNO-CCSD(T) CCSD Energy	-966.86262997	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.04037566

Report data

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