/CRN_T c408

Title:	/CRN_T c408
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334898
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H8O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

15
/CRN_T c408
O	0.767404	2.062519	0.353355
O	0.371298	0.891277	0.962689
C	-0.063194	-0.021534	-0.007607
C	-0.622796	-1.180136	0.762072
H	0.074302	-1.499387	1.543240
H	-0.790296	-2.019354	0.076424
H	-1.573229	-0.891239	1.225809
C	-1.030775	0.574066	-0.985798
H	-0.539703	1.329118	-1.608121
H	-1.850477	1.050320	-0.434687
H	-1.433248	-0.215264	-1.631550
O	1.955232	-1.063682	0.017518
O	1.065552	-0.360550	-0.765644
H	1.491154	1.775811	-0.230930
H	2.178776	-0.431965	0.723230

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	O2	1.378403
O1	H14	0.973347
O2	C3	1.401243
C3	O13	1.401292
C3	C8	1.499270
C3	C4	1.499306
C4	H7	1.096284
C4	H6	1.096566
C4	H5	1.094573
C8	H11	1.096367
C8	H10	1.096564
C8	H9	1.094779
O12	O13	1.378139
O12	H15	0.973174

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1100747.2000730117	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.10074720007301E6	Eh
Nuclear Repulsion	NaN

Report data

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