/pa dlpno_ccsdt_anion_10

Title:	/pa dlpno_ccsdt_anion_10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/449036
Program:	Orca 6.0.1 - RELEASE
Author:	Renningholtz, Tim
Formula:	C13H17O5
Calculation type:	Single point
Method:	DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

35
/pa dlpno_ccsdt_anion_10
O	-1.780095	4.188083	0.984383
C	-2.263676	3.259330	0.305492
O	-3.384511	3.169247	-0.235734
C	-1.333529	2.033339	0.106101
C	-0.065950	2.028205	0.669304
C	0.764528	0.930075	0.495611
O	2.027508	0.823098	1.023531
C	2.499856	1.925247	1.774374
C	3.898434	1.588747	2.242293
C	0.333963	-0.165904	-0.249744
O	1.174192	-1.240342	-0.457349
C	1.050744	-2.241071	0.543070
C	2.014165	-3.357047	0.207560
C	-0.945042	-0.155995	-0.803036
O	-1.293718	-1.286903	-1.499260
C	-2.581411	-1.303071	-2.085077
C	-2.738281	-2.627992	-2.797943
C	-1.774608	0.942743	-0.628761
H	0.218573	2.902832	1.233155
H	1.838475	2.113437	2.625303
H	2.502006	2.827603	1.156215
H	3.889544	0.693642	2.863955
H	4.552979	1.406768	1.390440
H	4.308051	2.413256	2.826744
H	1.280338	-1.808895	1.522079
H	0.020279	-2.609275	0.565953
H	3.036363	-2.980126	0.183605
H	1.779768	-3.778312	-0.769747
H	1.952334	-4.150702	0.953541
H	-3.348243	-1.181591	-1.314273
H	-2.686252	-0.468943	-2.784808
H	-3.719592	-2.687309	-3.269850
H	-2.640740	-3.455178	-2.095091
H	-1.974620	-2.740993	-3.566871
H	-2.770924	1.003727	-1.038026

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	C2	1.247929
C2	C4	1.551768
C2	O3	1.247923
C4	C5	1.387076
C4	C18	1.387073
C5	H19	1.078821
C5	C6	1.387715
C6	O7	1.373048
C6	C10	1.393596
O7	C8	1.414783
C8	C9	1.512680
C8	H20	1.094039
C8	H21	1.093788
C9	H22	1.089842
C9	H24	1.090497
C9	H23	1.089587
C10	O11	1.379674
C10	C14	1.393587
O11	C12	1.420400
C12	C13	1.512002
C12	H25	1.094508
C12	H26	1.094512
C13	H29	1.090962
C13	H28	1.089741
C13	H27	1.089739
C14	C18	1.387724
C14	O15	1.373046
O15	C16	1.414778
C16	H31	1.093794
C16	H30	1.094042
C16	C17	1.512680
C17	H33	1.089840
C17	H32	1.090498
C17	H34	1.089586
C18	H35	1.078825

Total SCF energy

	Value	Units
Total Energy	-876.89811390505827	Eh
Nuclear Repulsion	1350.75706546966626	Eh
Electronic Energy	-2227.65558565332185	Eh
One Electron Energy	-3901.66663068927483	Eh
Two Electron Energy	1674.01104503595298	Eh
Potential Energy	-1753.17390356226088	Eh
Kinetic Energy	876.27578965720261	Eh
Virial Ratio	2.00071019221939
DLPNO-CCSD(T) CCSD Energy	-880.48313717	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-880.64734965
T1 diagnostic	0.012121036

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.318538190	-8.208433029	3.110105161
y	-18.739005801	14.026045528	-4.712960273
z	0.773431902	-0.925304642	-0.151872740
μ [Debye]			14.357854877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-876.89811391	Eh
Final Single Point Energy	-880.64734965	Eh
Nuclear Repulsion	1350.75706547	Eh
DLPNO-CCSD(T) CCSD Energy	-880.48313717	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-880.64734965

Report data

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