CBC_15

Title:	CBC_15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280539
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
CBC_15
O	1.433161	-0.156170	-1.282440
O	-0.374284	-0.948180	3.030382
C	2.741256	-0.687670	-0.973490
C	3.756201	0.429099	-1.264529
C	2.851853	-1.179172	0.441984
C	0.417915	-0.122230	-0.399371
C	2.953143	-1.846949	-1.945919
C	3.821696	1.570611	-0.245483
C	0.557628	-0.600755	0.903586
C	-1.861791	0.517114	0.018842
C	1.844212	-1.149549	1.303702
C	-3.167582	1.088261	-0.472373
C	-0.776736	0.427243	-0.841754
C	-3.902864	0.162768	-1.447587
C	-0.537142	-0.495729	1.756338
C	-1.735965	0.055820	1.324411
C	-4.298921	-1.177094	-0.840782
C	2.547069	2.349054	-0.112829
C	-5.046769	-2.078997	-1.815328
C	1.856826	2.615834	0.993051
C	-5.428929	-3.421978	-1.207049
C	0.565862	3.382030	0.926983
C	2.242391	2.181217	2.377711
H	4.745667	-0.030578	-1.338877
H	3.518838	0.823782	-2.256391
H	3.818449	-1.579223	0.725813
H	3.931152	-2.305278	-1.793691
H	2.186797	-2.606056	-1.791563
H	2.889654	-1.489724	-2.974469
H	4.618252	2.247735	-0.571527
H	4.137600	1.175365	0.720210
H	1.958657	-1.521255	2.312690
H	-3.815009	1.299740	0.382456
H	-2.975783	2.045028	-0.964109
H	-0.834884	0.793117	-1.858910
H	-3.270421	-0.010540	-2.323629
H	-4.797485	0.677145	-1.811295
H	-2.575949	0.123928	2.007835
H	-3.402822	-1.694186	-0.484063
H	-4.922057	-1.004610	0.044642
H	2.139913	2.716190	-1.052409
H	-4.425327	-2.241876	-2.701214
H	-5.946916	-1.565396	-2.167442
H	-5.962296	-4.049799	-1.921938
H	-4.542917	-3.969806	-0.879555
H	-6.073987	-3.289547	-0.335732
H	-1.190646	-0.826161	3.514333
H	0.601808	4.271386	1.562182
H	0.332763	3.693362	-0.090613
H	-0.259392	2.761088	1.288050
H	3.148408	1.581244	2.405906
H	2.391562	3.052498	3.021129
H	1.437309	1.591074	2.823884

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	1.445356
O1	C6	1.345989
O2	C15	1.361772
O2	H47	0.956841
C3	C4	1.536877
C3	C7	1.527888
C3	C5	1.502456
C4	C8	1.531599
C4	H25	1.093575
C4	H24	1.093560
C5	C11	1.326188
C5	H26	1.083932
C6	C9	1.395064
C6	C13	1.387377
C7	H27	1.090752
C7	H29	1.090668
C7	H28	1.089658
C8	C18	1.499415
C8	H30	1.095127
C8	H31	1.090219
C9	C11	1.454842
C9	C15	1.391667
C10	C12	1.507512
C10	C16	1.390372
C10	C13	1.387821
C11	H32	1.081351
C12	C14	1.532390
C12	H33	1.092986
C12	H34	1.092700
C13	H35	1.082521
C14	C17	1.523254
C14	H36	1.094289
C14	H37	1.094173
C15	C16	1.388504
C16	H38	1.085025
C17	C19	1.523957
C17	H40	1.096369
C17	H39	1.094361
C18	C20	1.330631
C18	H41	1.087831
C19	C21	1.523039
C19	H43	1.094548
C19	H42	1.094310
C20	C22	1.502667
C20	C23	1.501611
C21	H46	1.092168
C21	H45	1.091964
C21	H44	1.090736
C22	H50	1.094067
C22	H48	1.093492
C22	H49	1.089387
C23	H53	1.093387
C23	H52	1.093329
C23	H51	1.087028

Total SCF energy

	Value	Units
Total Energy	-962.75918771	Eh
Nuclear Repulsion	2036.95721286	Eh
Electronic Energy	-2999.71640058	Eh
One Electron Energy	-5359.34408949	Eh
Two Electron Energy	2359.62768891	Eh
Potential Energy	-1924.86706981	Eh
Kinetic Energy	962.10788210	Eh
Virial Ratio	2.00067696
DLPNO-CCSD(T) CCSD Energy	-966.85641033	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03513973
T1 diagnostic	0.009933473

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.99594	11.73448	-0.26146
y	-0.03902	-0.03527	-0.07429
z	-6.36227	6.59675	0.23448
μ [Debye]			0.91244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75918771	Eh
Nuclear Repulsion	2036.95721286	Eh
DLPNO-CCSD(T) CCSD Energy	-966.85641033	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03513973

Report data

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