MeOH2_W_0_A_1_a_EHigh

Title:	MeOH2_W_0_A_1_a_EHigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261500
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C2H9O2
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

13
MeOH2_W_0_A_1_a_EHigh
C	2.125398	0.433639	0.166278
H	1.725689	1.285461	0.709309
H	2.917364	-0.040676	0.740141
H	2.471784	0.728669	-0.822523
O	1.022954	-0.521759	0.044123
H	1.298802	-1.341322	-0.380525
H	-0.039736	-0.089727	-0.279686
C	-2.202630	0.075657	0.431032
H	-1.769175	0.043021	1.426806
H	-2.949650	0.863130	0.371337
H	-2.620223	-0.891512	0.157352
O	-1.107737	0.420870	-0.476131
H	-1.400182	0.479329	-1.391954

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	O5	1.463930
C1	H4	1.088464
C1	H3	1.086970
C1	H2	1.086393
O5	H7	1.191979
O5	H6	0.963380
H7	O12	1.199969
C8	O12	1.463184
C8	H11	1.088439
C8	H10	1.087068
C8	H9	1.086515
O12	H13	0.963158

Total SCF energy

	Value	Units
Total Energy	-230.53911065	Eh
Nuclear Repulsion	142.40828383	Eh
Electronic Energy	-372.94739448	Eh
One Electron Energy	-589.46114706	Eh
Two Electron Energy	216.51375258	Eh
Potential Energy	-460.79009402	Eh
Kinetic Energy	230.25098337	Eh
Virial Ratio	2.00125136
DLPNO-CCSD(T) CCSD Energy	-231.43561193	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-231.46396218
T1 diagnostic	0.008292703

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.00126	0.00877	0.01004
y	0.24865	-0.61456	-0.36591
z	0.38733	-1.03204	-0.64471
μ [Debye]			1.88444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-230.53911065	Eh
Nuclear Repulsion	142.40828383	Eh
DLPNO-CCSD(T) CCSD Energy	-231.43561193	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-231.46396218

Report data

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