CBC_3058

Title:	CBC_3058
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280535
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_3058
O	0.571818	0.834450	-0.220077
O	0.142627	-3.673647	1.157171
C	1.928226	0.632896	-0.675116
C	2.598028	1.980382	-0.400047
C	2.574701	-0.491235	0.095406
C	-0.192763	-0.248081	0.046779
C	1.880107	0.298097	-2.164933
C	4.025302	2.133412	-0.930078
C	0.395272	-1.447834	0.450902
C	-2.394867	-1.172279	0.291507
C	1.844263	-1.483889	0.590995
C	-3.889126	-1.045977	0.157189
C	-1.570394	-0.102186	-0.024249
C	-4.374729	-1.403777	-1.251232
C	-0.447758	-2.513224	0.762370
C	-1.825940	-2.381712	0.679856
C	-5.873594	-1.206326	-1.460880
C	4.595368	3.480004	-0.587188
C	-6.759848	-2.123723	-0.623989
C	5.377981	3.783322	0.445574
C	-8.241279	-1.947683	-0.931906
C	5.853907	5.190434	0.672334
C	5.849103	2.791567	1.470785
H	1.962844	2.756484	-0.834568
H	2.593843	2.144115	0.679982
H	3.652347	-0.482530	0.198816
H	2.878625	0.088501	-2.548383
H	1.268907	-0.590716	-2.324750
H	1.449862	1.127946	-2.728031
H	4.028714	2.020401	-2.016644
H	4.662625	1.338427	-0.539828
H	2.296761	-2.313351	1.117261
H	-4.373108	-1.690547	0.893756
H	-4.189895	-0.020638	0.388789
H	-1.980701	0.852253	-0.328396
H	-4.105067	-2.442358	-1.468660
H	-3.825374	-0.791675	-1.971245
H	-2.463256	-3.225883	0.924072
H	-6.134312	-0.163038	-1.250310
H	-6.103710	-1.366608	-2.518697
H	4.299689	4.291627	-1.247435
H	-6.590375	-1.938187	0.439855
H	-6.467677	-3.163694	-0.802400
H	-8.859560	-2.608713	-0.323382
H	-8.562211	-0.921962	-0.738164
H	-8.453567	-2.165342	-1.980750
H	-0.534302	-4.313875	1.375137
H	6.946391	5.234816	0.678602
H	5.489348	5.869110	-0.097772
H	5.518078	5.562426	1.643964
H	6.940989	2.739500	1.482033
H	5.540142	3.107929	2.470234
H	5.462803	1.787849	1.307617

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	1.444828
O1	C6	1.351913
O2	C15	1.360516
O2	H47	0.956888
C3	C4	1.529711
C3	C7	1.527731
C3	C5	1.508411
C4	C8	1.530184
C4	H24	1.092978
C4	H25	1.092378
C5	C11	1.328349
C5	H26	1.082631
C6	C9	1.395890
C6	C13	1.387154
C7	H29	1.091256
C7	H28	1.090457
C7	H27	1.089955
C8	C18	1.501952
C8	H30	1.092433
C8	H31	1.091090
C9	C11	1.456194
C9	C15	1.393832
C10	C12	1.505591
C10	C16	1.391841
C10	C13	1.387284
C11	H32	1.081535
C12	C14	1.532149
C12	H34	1.093353
C12	H33	1.091897
C13	H35	1.082502
C14	C17	1.526282
C14	H36	1.094826
C14	H37	1.093105
C15	C16	1.386899
C16	H38	1.085559
C17	C19	1.525598
C17	H39	1.095794
C17	H40	1.094358
C18	C20	1.330820
C18	H41	1.087237
C19	C21	1.523299
C19	H43	1.094867
C19	H42	1.093119
C20	C22	1.502628
C20	C23	1.502196
C21	H45	1.092079
C21	H46	1.092024
C21	H44	1.090657
C22	H48	1.093403
C22	H50	1.093263
C22	H49	1.089297
C23	H51	1.093185
C23	H52	1.092904
C23	H53	1.087797

Total SCF energy

	Value	Units
Total Energy	-962.76479452	Eh
Nuclear Repulsion	1850.47991757	Eh
Electronic Energy	-2813.24471209	Eh
One Electron Energy	-4985.92638794	Eh
Two Electron Energy	2172.68167585	Eh
Potential Energy	-1924.84563343	Eh
Kinetic Energy	962.08083892	Eh
Virial Ratio	2.00071091
DLPNO-CCSD(T) CCSD Energy	-966.85005105	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.02711791
T1 diagnostic	0.010012101

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.95556	8.71932	-0.23623
y	10.18942	-10.55600	-0.36658
z	-6.26552	6.20623	-0.05929
μ [Debye]			1.11869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.76479452	Eh
Nuclear Repulsion	1850.47991757	Eh
DLPNO-CCSD(T) CCSD Energy	-966.85005105	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.02711791

Report data

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