exo_THC_88

Title:	exo_THC_88
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280556
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
exo_THC_88
O	-0.768070	1.998690	-0.551600
O	0.425671	-2.612189	0.124841
C	-2.647923	0.593856	-0.132106
C	-1.769447	-0.650950	0.050781
C	-1.918609	1.867626	0.302701
C	-4.019938	0.353376	0.491114
C	-2.429873	-1.788777	-0.758437
C	-0.332979	-0.362445	-0.319484
C	-4.708441	-0.842248	-0.176983
C	-3.813362	-2.050596	-0.226453
C	0.071235	0.935017	-0.647051
C	-1.466616	1.851743	1.760172
C	-2.733933	3.116971	0.012691
C	0.662171	-1.344363	-0.318489
C	1.358832	1.210754	-1.084164
C	2.304760	0.199358	-1.160284
C	-4.194660	-3.246752	0.202046
C	1.951241	-1.079436	-0.754504
C	3.713772	0.507179	-1.600666
C	4.480589	1.387068	-0.603740
C	4.588032	0.810456	0.805682
C	5.393277	-0.480728	0.903174
C	5.492182	-1.000799	2.331145
H	-2.794825	0.722255	-1.212205
H	-1.815325	-0.937671	1.112488
H	-4.653716	1.234789	0.385290
H	-3.912792	0.161143	1.562957
H	-1.849254	-2.709961	-0.754138
H	-2.481128	-1.468074	-1.804047
H	-4.965394	-0.559060	-1.204137
H	-5.643446	-1.082484	0.330269
H	-0.948838	2.781839	1.993664
H	-0.784435	1.027383	1.965152
H	-2.324966	1.761095	2.426635
H	-2.103422	3.996923	0.136616
H	-3.578944	3.203676	0.694504
H	-3.106566	3.105534	-1.012113
H	1.604359	2.233356	-1.341204
H	-3.531882	-4.102845	0.154420
H	-5.186515	-3.414072	0.604599
H	2.672701	-1.886275	-0.748913
H	4.251549	-0.428419	-1.764123
H	3.685058	1.017979	-2.566200
H	-0.418722	-2.649510	0.572934
H	3.990938	2.362846	-0.548487
H	5.483508	1.569993	-1.001678
H	5.046168	1.561331	1.456774
H	3.582536	0.638051	1.202928
H	6.397186	-0.312180	0.500057
H	4.938521	-1.250685	0.274642
H	5.967428	-0.266952	2.985766
H	4.500621	-1.211468	2.737221
H	6.075216	-1.921080	2.384668

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	C5	1.439009
O1	C11	1.358287
O2	C14	1.363766
O2	H44	0.956650
C3	C4	1.534506
C3	C5	1.530832
C3	C6	1.525994
C3	H24	1.097579
C4	C7	1.544554
C4	C8	1.511215
C4	H25	1.100698
C5	C12	1.526031
C5	C13	1.519777
C6	C9	1.532941
C6	H27	1.094203
C6	H26	1.090762
C7	C10	1.505190
C7	H29	1.094887
C7	H28	1.088906
C8	C14	1.398030
C8	C11	1.397890
C9	C10	1.504566
C9	H30	1.096023
C9	H31	1.090528
C10	C17	1.326570
C11	C15	1.387445
C12	H34	1.090484
C12	H32	1.089812
C12	H33	1.089476
C13	H37	1.090509
C13	H35	1.089595
C13	H36	1.089234
C14	C18	1.386361
C15	C16	1.386902
C15	H38	1.082621
C16	C19	1.507980
C16	C18	1.387425
C17	H39	1.083715
C17	H40	1.083430
C18	H41	1.082370
C19	C20	1.534951
C19	H43	1.092702
C19	H42	1.091451
C20	C21	1.526596
C20	H46	1.094378
C20	H45	1.093139
C21	C22	1.524821
C21	H48	1.094783
C21	H47	1.094359
C22	C23	1.522944
C22	H49	1.094872
C22	H50	1.093018
C23	H51	1.092208
C23	H52	1.092004
C23	H53	1.090739

Total SCF energy

	Value	Units
Total Energy	-962.77497369	Eh
Nuclear Repulsion	2033.82359614	Eh
Electronic Energy	-2996.59856984	Eh
One Electron Energy	-5352.29701949	Eh
Two Electron Energy	2355.69844965	Eh
Potential Energy	-1924.90176323	Eh
Kinetic Energy	962.12678953	Eh
Virial Ratio	2.00067370
DLPNO-CCSD(T) CCSD Energy	-966.87917228	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05779567
T1 diagnostic	0.009785828

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37092	-8.23432	-0.86340
y	3.57912	-3.23100	0.34812
z	9.67388	-9.23492	0.43896
μ [Debye]			2.61612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.77497369	Eh
Nuclear Repulsion	2033.82359614	Eh
DLPNO-CCSD(T) CCSD Energy	-966.87917228	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.05779567

Report data

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