CBC_158

Title:	CBC_158
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280540
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_158
O	1.784877	-0.778325	-1.551979
O	0.077086	-1.735609	2.832877
C	2.971538	-0.106717	-1.086379
C	2.803446	1.408254	-1.300197
C	3.282963	-0.463253	0.342412
C	0.792595	-1.127848	-0.699840
C	4.086969	-0.621098	-1.990993
C	1.568705	2.075932	-0.690573
C	1.028678	-1.258712	0.672372
C	-1.494256	-1.814917	-0.428563
C	2.380145	-1.003405	1.148873
C	-2.845729	-2.103299	-1.032626
C	-0.446136	-1.406346	-1.248795
C	-3.576312	-0.844018	-1.511218
C	-0.041801	-1.636952	1.481431
C	-1.287543	-1.920824	0.938676
C	-3.994280	0.081081	-0.374083
C	1.593440	2.226877	0.802346
C	-4.672084	1.370066	-0.834946
C	0.573985	2.107292	1.648469
C	-3.745489	2.321444	-1.584659
C	0.767566	2.310847	3.124394
C	-0.831477	1.767308	1.244389
H	3.709462	1.899624	-0.930145
H	2.781149	1.571282	-2.380748
H	4.292980	-0.266086	0.680593
H	4.235017	-1.689474	-1.837730
H	3.826520	-0.450920	-3.035470
H	5.022465	-0.103117	-1.775877
H	0.672671	1.548747	-1.019816
H	1.500872	3.074321	-1.136117
H	2.664326	-1.262636	2.163216
H	-2.715166	-2.782364	-1.878616
H	-3.465497	-2.628027	-0.301525
H	-0.574692	-1.308820	-2.319353
H	-4.464103	-1.142896	-2.076850
H	-2.929842	-0.310083	-2.212583
H	-2.089091	-2.214700	1.603782
H	-4.672312	-0.465121	0.289424
H	-3.118293	0.333094	0.230679
H	2.563090	2.487257	1.222356
H	-5.076169	1.885485	0.040163
H	-5.532909	1.123433	-1.464867
H	-4.258379	3.248375	-1.844433
H	-2.877922	2.581266	-0.974279
H	-3.374711	1.883783	-2.512607
H	0.941929	-1.431626	3.107166
H	0.498288	1.403923	3.674297
H	1.797854	2.569630	3.367166
H	0.117273	3.105173	3.500830
H	-1.246757	1.005710	1.908013
H	-1.477055	2.646827	1.326209
H	-0.902351	1.390174	0.225967

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	1.440835
O1	C6	1.353858
O2	C15	1.360248
O2	H47	0.956867
C3	C4	1.539191
C3	C7	1.525484
C3	C5	1.505173
C4	C8	1.530366
C4	H24	1.095102
C4	H25	1.093008
C5	C11	1.325603
C5	H26	1.083225
C6	C9	1.398509
C6	C13	1.383245
C7	H29	1.090748
C7	H28	1.089829
C7	H27	1.089420
C8	C18	1.500734
C8	H31	1.095396
C8	H30	1.090505
C9	C11	1.455575
C9	C15	1.394119
C10	C12	1.508156
C10	C13	1.392216
C10	C16	1.386827
C11	H32	1.084828
C12	C14	1.532511
C12	H34	1.092685
C12	H33	1.092646
C13	H35	1.082651
C14	C17	1.524330
C14	H36	1.094276
C14	H37	1.093125
C15	C16	1.388178
C16	H38	1.082224
C17	C19	1.527513
C17	H39	1.094671
C17	H40	1.093893
C18	C20	1.330231
C18	H41	1.088314
C19	C21	1.525047
C19	H43	1.094828
C19	H42	1.093049
C20	C22	1.502419
C20	C23	1.501397
C21	H45	1.092128
C21	H46	1.090922
C21	H44	1.090752
C22	H48	1.094265
C22	H50	1.093407
C22	H49	1.089679
C23	H52	1.094084
C23	H51	1.092193
C23	H53	1.088318

Total SCF energy

	Value	Units
Total Energy	-962.75145428	Eh
Nuclear Repulsion	2079.30266794	Eh
Electronic Energy	-3042.05412222	Eh
One Electron Energy	-5443.51266888	Eh
Two Electron Energy	2401.45854666	Eh
Potential Energy	-1924.86650246	Eh
Kinetic Energy	962.11504818	Eh
Virial Ratio	2.00066147
DLPNO-CCSD(T) CCSD Energy	-966.8529763	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03109565
T1 diagnostic	0.009933781

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47221	14.02739	0.55518
y	17.11010	-16.66618	0.44392
z	-4.03028	4.07341	0.04313
μ [Debye]			1.81012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75145428	Eh
Nuclear Repulsion	2079.30266794	Eh
DLPNO-CCSD(T) CCSD Energy	-966.8529763	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03109565

Report data

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