MeOH2_W_2_A_0_a_EHigh

Title:	MeOH2_W_2_A_0_a_EHigh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/261496
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_a_EHigh
C	-0.000057	-1.706709	-0.135971
H	0.893127	-2.184024	0.256460
H	-0.892285	-2.184547	0.257992
H	-0.000985	-1.700666	-1.224294
O	-0.000006	-0.333197	0.368166
H	-0.851431	0.179357	0.158934
H	0.851436	0.179303	0.158872
O	2.186257	0.872813	-0.059480
H	2.586566	1.160095	-0.884243
H	2.762421	1.152785	0.657220
O	-2.186211	0.872929	-0.059485
H	-2.762994	1.151831	0.657135
H	-2.585881	1.161321	-0.884171

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	1.463109
C1	H4	1.088340
C1	H2	1.086098
C1	H3	1.086097
O5	H6	1.015586
O5	H7	1.015585
O8	H10	0.961253
O8	H9	0.960735
O11	H12	0.961254
O11	H13	0.960736

Total SCF energy

	Value	Units
Total Energy	-267.59658569	Eh
Nuclear Repulsion	144.31259327	Eh
Electronic Energy	-411.90917896	Eh
One Electron Energy	-646.42545232	Eh
Two Electron Energy	234.51627336	Eh
Potential Energy	-534.88733884	Eh
Kinetic Energy	267.29075315	Eh
Virial Ratio	2.00114419
DLPNO-CCSD(T) CCSD Energy	-268.58176815	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-268.6107933
T1 diagnostic	0.007717858

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00001	0.00003	0.00002
y	-1.12031	1.57380	0.45349
z	-0.97453	0.58544	-0.38908
μ [Debye]			1.51879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-267.59658569	Eh
Final Single Point Energy	-268.6107933
Nuclear Repulsion	144.31259327	Eh
DLPNO-CCSD(T) CCSD Energy	-268.58176815	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-268.6107933

Report data

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