/pa dlpno_ccsdt_neutral_1

Title:	/pa dlpno_ccsdt_neutral_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/449016
Program:	Orca 6.0.1 - RELEASE
Author:	Renningholtz, Tim
Formula:	C8H14O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T) tightpno

JOB |

Atomic coordinates [Å]

24
/pa dlpno_ccsdt_neutral_1
O	-1.949812	-0.308010	1.748135
C	-1.425725	0.584602	0.876087
C	-0.752488	-0.082670	-0.315308
C	-1.884703	-0.532807	-1.249951
C	0.147822	0.932820	-1.028562
C	1.373447	1.324373	-0.206042
C	2.172401	0.097988	0.227261
C	1.285406	-0.897407	0.970645
C	0.080721	-1.296057	0.123246
O	-1.550954	1.769111	1.043092
H	-2.395348	0.211730	2.432150
H	-2.534858	-1.257179	-0.760984
H	-2.487776	0.316699	-1.570993
H	-1.455800	-1.000089	-2.136329
H	-0.434280	1.816687	-1.286756
H	0.472803	0.472378	-1.966129
H	2.001900	1.999394	-0.788899
H	1.051194	1.882047	0.675455
H	3.014653	0.397124	0.852986
H	2.594644	-0.391602	-0.656247
H	0.941211	-0.450583	1.908427
H	1.854383	-1.787324	1.243544
H	-0.549247	-2.009260	0.652456
H	0.430506	-1.791761	-0.787084

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	C2	1.353474
O1	H11	0.967734
C2	C3	1.522472
C2	O10	1.202761
C3	C5	1.533137
C3	C9	1.535863
C3	C4	1.535608
C4	H14	1.089943
C4	H12	1.089268
C4	H13	1.090149
C5	C6	1.527092
C5	H16	1.093916
C5	H15	1.089370
C6	C7	1.526466
C6	H18	1.091735
C6	H17	1.091022
C7	H19	1.091056
C7	C8	1.526496
C7	H20	1.094794
C8	H22	1.090945
C8	H21	1.094329
C8	C9	1.525868
C9	H23	1.088844
C9	H24	1.093971

Total SCF energy

	Value	Units
Total Energy	-461.05796643253069	Eh
Nuclear Repulsion	591.28406564981310	Eh
Electronic Energy	-1052.34206548030647	Eh
One Electron Energy	-1801.31405991180759	Eh
Two Electron Energy	748.97199443150112	Eh
Potential Energy	-921.83961591836123	Eh
Kinetic Energy	460.78164948583054	Eh
Virial Ratio	2.00059967003245
DLPNO-CCSD(T) CCSD Energy	-463.06185978	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-463.14789449
T1 diagnostic	0.011273281

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.140325887	-6.020024784	0.120301103
y	-3.632733867	2.931180039	-0.701553829
z	-5.271672496	5.139020337	-0.132652159
μ [Debye]			1.840385898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-461.05796643	Eh
Final Single Point Energy	-463.14789449	Eh
Nuclear Repulsion	591.28406565	Eh
DLPNO-CCSD(T) CCSD Energy	-463.06185978	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-463.14789449

Report data

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