MeOH2_W_2_A_0_c_EHigh

Title:	MeOH2_W_2_A_0_c_EHigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261494
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	CH9O3
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

13
MeOH2_W_2_A_0_c_EHigh
C	-0.661334	1.614450	0.205608
H	0.349744	1.972302	0.026155
H	-1.369700	2.226768	-0.348365
H	-0.886075	1.624916	1.271597
O	-0.713525	0.255581	-0.309170
H	-1.602397	-0.103966	-0.228295
H	0.277549	-0.544033	0.004889
O	3.374916	0.000916	-0.083950
H	3.849363	0.091022	-0.915412
H	4.027626	0.045175	0.621229
O	1.149753	-1.175755	0.276159
H	1.111367	-2.069228	-0.083485
H	2.056061	-0.751419	0.096969

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	1.454044
C1	H4	1.089473
C1	H3	1.087935
C1	H2	1.087447
O5	H7	1.311580
O5	H6	0.962241
H7	O11	1.110585
O8	H10	0.961908
O8	H9	0.961534
O11	H13	1.016644
O11	H12	0.963904

Total SCF energy

	Value	Units
Total Energy	-267.58566923	Eh
Nuclear Repulsion	144.00737702	Eh
Electronic Energy	-411.59304625	Eh
One Electron Energy	-645.82675952	Eh
Two Electron Energy	234.23371327	Eh
Potential Energy	-534.85423465	Eh
Kinetic Energy	267.26856542	Eh
Virial Ratio	2.00118646
DLPNO-CCSD(T) CCSD Energy	-268.57446973	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-268.60422572
T1 diagnostic	0.007915175

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09692	0.54368	0.44676
y	1.43979	-2.03469	-0.59489
z	0.28736	-0.44269	-0.15534
μ [Debye]			1.93181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-267.58566923	Eh
Final Single Point Energy	-268.60422572
Nuclear Repulsion	144.00737702	Eh
DLPNO-CCSD(T) CCSD Energy	-268.57446973	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-268.60422572

Report data

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