CBD_277

Title:	CBD_277
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280513
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

53
CBD_277
O	0.855511	-1.307043	1.686046
O	-0.107616	1.524872	-2.030688
C	2.580911	1.475699	-0.262088
C	1.886013	0.184804	-0.750684
C	3.226615	1.220861	1.108353
C	4.276037	0.119400	1.033801
C	2.709874	-1.050640	-0.483540
C	0.452434	0.103249	-0.243341
C	3.795983	-1.095802	0.288170
C	3.577984	2.073310	-1.235587
C	0.021477	-0.590275	0.893517
C	-0.527149	0.820659	-0.939078
C	4.618932	-2.339551	0.439380
C	3.849222	3.538362	-1.032454
C	-2.259571	0.139691	0.581236
C	-1.312835	-0.571302	1.293514
C	-1.855495	0.843096	-0.547956
C	-3.708894	0.111145	0.987494
C	4.180386	1.393389	-2.203803
C	-4.490344	-1.001175	0.285029
C	-5.955018	-1.053707	0.698673
C	-6.740897	-2.155159	-0.002924
C	-8.201933	-2.208337	0.423879
H	1.799145	2.226889	-0.123938
H	1.802559	0.264263	-1.836293
H	2.440640	0.934720	1.811998
H	3.672670	2.135568	1.501609
H	4.587173	-0.174040	2.040283
H	5.179058	0.489238	0.535325
H	2.393312	-1.953043	-1.000292
H	4.216046	-3.165578	-0.145336
H	4.670663	-2.648942	1.486138
H	5.645965	-2.157137	0.112732
H	4.599646	3.906936	-1.730140
H	2.932518	4.116133	-1.174401
H	4.199301	3.745085	-0.018554
H	-1.583756	-1.128750	2.181267
H	-2.576625	1.416968	-1.121795
H	-3.780556	-0.026754	2.069260
H	-4.173524	1.075405	0.763262
H	4.886497	1.878369	-2.866787
H	3.998466	0.340231	-2.373360
H	-4.011143	-1.961332	0.499285
H	-4.416957	-0.861749	-0.798219
H	-6.020782	-1.197080	1.782900
H	-6.426773	-0.086115	0.493657
H	1.723979	-1.370374	1.268945
H	-0.861171	1.954997	-2.433783
H	-6.264468	-3.119719	0.197100
H	-6.679432	-2.007040	-1.085457
H	-8.742736	-3.001441	-0.093905
H	-8.291235	-2.391327	1.496761
H	-8.708976	-1.265365	0.208416

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	C11	1.355534
O1	H47	0.965516
O2	C12	1.365114
O2	H48	0.956733
C3	C4	1.545322
C3	C5	1.536224
C3	C10	1.516243
C3	H24	1.092946
C4	C8	1.522891
C4	C7	1.508786
C4	H25	1.091707
C5	C6	1.523175
C5	H26	1.093046
C5	H27	1.091011
C6	C9	1.504371
C6	H29	1.095767
C6	H28	1.093581
C7	C9	1.333120
C7	H30	1.087003
C8	C11	1.399695
C8	C12	1.399396
C9	C13	1.499007
C10	C14	1.503732
C10	C19	1.327638
C11	C16	1.393107
C12	C17	1.384913
C13	H33	1.093056
C13	H32	1.092749
C13	H31	1.089280
C14	H35	1.092847
C14	H36	1.092375
C14	H34	1.088921
C15	C18	1.505456
C15	C17	1.390371
C15	C16	1.381724
C16	H37	1.082706
C17	H38	1.085656
C18	C20	1.530156
C18	H40	1.093599
C18	H39	1.092872
C19	H41	1.083211
C19	H42	1.082121
C20	C21	1.522869
C20	H44	1.094647
C20	H43	1.094276
C21	C22	1.524152
C21	H46	1.095819
C21	H45	1.095641
C22	C23	1.523028
C22	H50	1.094347
C22	H49	1.094244
C23	H53	1.092114
C23	H52	1.092033
C23	H51	1.090680

Total SCF energy

	Value	Units
Total Energy	-962.75997087	Eh
Nuclear Repulsion	1939.64789071	Eh
Electronic Energy	-2902.40786158	Eh
One Electron Energy	-5164.60219836	Eh
Two Electron Energy	2262.19433678	Eh
Potential Energy	-1924.86714178	Eh
Kinetic Energy	962.10717091	Eh
Virial Ratio	2.00067851
DLPNO-CCSD(T) CCSD Energy	-966.85890753	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03705601
T1 diagnostic	0.009831923

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.88662	12.88314	-0.00348
y	-3.68125	4.02947	0.34822
z	1.52825	-1.86336	-0.33511
μ [Debye]			1.22843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-962.75997087	Eh
Final Single Point Energy	-967.03705601
Nuclear Repulsion	1939.64789071	Eh
DLPNO-CCSD(T) CCSD Energy	-966.85890753	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-967.03705601

Report data

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