CBC_7

Title:	CBC_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280529
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_7
O	1.603378	-0.304839	-1.364437
O	0.433552	-2.321158	2.764803
C	2.958937	0.012797	-0.974590
C	3.121153	1.534152	-1.125712
C	3.286083	-0.442729	0.419457
C	0.733385	-0.950391	-0.565697
C	3.854169	-0.705422	-1.983065
C	2.501589	2.400274	-0.024771
C	1.070769	-1.342022	0.727912
C	-1.491297	-1.829752	-0.317836
C	2.419161	-1.070448	1.202454
C	-2.882709	-2.067176	-0.847229
C	-0.527664	-1.202401	-1.092364
C	-3.857780	-0.931145	-0.508762
C	0.089603	-1.965769	1.495621
C	-1.177237	-2.205910	0.986208
C	-3.617550	0.345164	-1.305069
C	1.014194	2.266768	0.109696
C	-4.486141	1.510616	-0.849205
C	0.311560	1.974670	1.201598
C	-4.257526	2.774642	-1.667279
C	-1.184418	1.852270	1.140722
C	0.891693	1.710600	2.561013
H	4.191463	1.752206	-1.177367
H	2.699753	1.801904	-2.098593
H	4.294535	-0.233294	0.757168
H	4.906695	-0.514930	-1.769487
H	3.679594	-1.779929	-1.935664
H	3.633591	-0.359317	-2.993586
H	2.741441	3.441894	-0.263231
H	2.995876	2.186837	0.923166
H	2.692785	-1.388709	2.199025
H	-2.845271	-2.200052	-1.931402
H	-3.264719	-3.001340	-0.430103
H	-0.737031	-0.895036	-2.108520
H	-3.788328	-0.712397	0.561909
H	-4.880090	-1.277727	-0.686330
H	-1.922402	-2.697278	1.603855
H	-2.565775	0.633163	-1.226627
H	-3.799956	0.146213	-2.367184
H	0.457778	2.418691	-0.812885
H	-4.279793	1.715332	0.206094
H	-5.541008	1.223231	-0.902098
H	-4.487891	2.607946	-2.721652
H	-4.880412	3.598517	-1.316892
H	-3.215897	3.098000	-1.606839
H	-0.314552	-2.742594	3.187032
H	-1.487672	0.818394	1.334783
H	-1.664246	2.477415	1.898456
H	-1.571091	2.140698	0.164431
H	0.569407	0.729986	2.921895
H	1.978244	1.730333	2.579722
H	0.525235	2.449232	3.279031

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	1.445826
O1	C6	1.345961
O2	C15	1.362140
O2	H47	0.956841
C3	C4	1.537424
C3	C7	1.527842
C3	C5	1.502630
C4	C8	1.531698
C4	H24	1.093517
C4	H25	1.093511
C5	C11	1.326148
C5	H26	1.083922
C6	C9	1.393064
C6	C13	1.389652
C7	H27	1.090740
C7	H29	1.090686
C7	H28	1.089628
C8	C18	1.499416
C8	H30	1.095155
C8	H31	1.090165
C9	C11	1.455027
C9	C15	1.393242
C10	C12	1.507533
C10	C16	1.393075
C10	C13	1.386381
C11	H32	1.081348
C12	C14	1.534891
C12	H33	1.092927
C12	H34	1.092057
C13	H35	1.082072
C14	C17	1.523411
C14	H36	1.094993
C14	H37	1.093969
C15	C16	1.386381
C16	H38	1.085450
C17	C19	1.523332
C17	H40	1.095875
C17	H39	1.093310
C18	C20	1.330889
C18	H41	1.088042
C19	C21	1.522915
C19	H42	1.094598
C19	H43	1.094592
C20	C22	1.502211
C20	C23	1.501431
C21	H46	1.092339
C21	H44	1.092043
C21	H45	1.090655
C22	H48	1.094770
C22	H49	1.093253
C22	H50	1.088968
C23	H51	1.093484
C23	H53	1.093352
C23	H52	1.086891

Total SCF energy

	Value	Units
Total Energy	-962.75619809	Eh
Nuclear Repulsion	2079.95034014	Eh
Electronic Energy	-3042.70653823	Eh
One Electron Energy	-5445.28013037	Eh
Two Electron Energy	2402.57359214	Eh
Potential Energy	-1924.87487256	Eh
Kinetic Energy	962.11867447	Eh
Virial Ratio	2.00066262
DLPNO-CCSD(T) CCSD Energy	-966.85693334	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03481832
T1 diagnostic	0.009960984

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.02988	14.83083	-0.19905
y	16.48514	-16.66394	-0.17880
z	-4.47386	4.75460	0.28074
μ [Debye]			0.98576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75619809	Eh
Final Single Point Energy	-967.03481832
Nuclear Repulsion	2079.95034014	Eh
DLPNO-CCSD(T) CCSD Energy	-966.85693334	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03481832

Report data

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