/CRN_T c245

Title:	/CRN_T c245
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334769
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

18
/CRN_T c245
C	0.148481	0.786076	0.334719
C	0.268953	-0.503851	-0.429936
C	-0.517268	1.839306	-0.117506
H	-1.028316	1.838372	-1.082026
H	1.352646	-0.696959	-0.529753
H	-0.574477	2.758077	0.471823
C	0.831368	0.821833	1.661858
H	0.309231	0.191204	2.396451
H	0.868384	1.842094	2.064468
H	1.861392	0.441326	1.586843
C	-0.327217	-1.657237	0.354463
H	-0.212672	-2.602508	-0.194757
H	-1.402099	-1.491038	0.522043
H	0.149436	-1.787814	1.335180
C	-0.315510	-0.450059	-1.819977
H	0.130029	0.357604	-2.417002
H	-1.403530	-0.289049	-1.788759
H	-0.138830	-1.397377	-2.348133

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C7	1.492954
C1	C2	1.504368
C1	C3	1.325527
C2	H5	1.105280
C2	C15	1.508875
C2	C11	1.516904
C3	H6	1.093033
C3	H4	1.091545
C7	H10	1.100620
C7	H9	1.097450
C7	H8	1.099976
C11	H13	1.100489
C11	H12	1.099228
C11	H14	1.098205
C15	H16	1.098755
C15	H17	1.100312
C15	H18	1.098898

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-618057.3210587013	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-618057.3210587	Eh
Nuclear Repulsion	NaN

Report data

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