C_5_R_1_5_R_1_5_opt_orca

Title:	C_5_R_1_5_R_1_5_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487232
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H8
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
C_5_R_1_5_R_1_5_opt_orca
C	2.953287	-0.291118	-0.041805
C	1.583043	-0.162725	-0.026535
C	0.291267	-0.023353	-0.008878
C	-0.525536	-1.234722	0.145759
C	-1.873958	-1.088509	0.167018
C	-2.453725	0.193125	0.042067
C	-1.682845	1.367994	-0.109423
C	-0.329127	1.297475	-0.138045
H	3.342081	-0.811278	-0.930540
H	3.303011	0.771999	-0.140979
H	3.374844	-0.641352	0.913455
H	-0.053502	-2.204458	0.238710
H	-2.507312	-1.959821	0.280409
H	-3.535239	0.279709	0.063036
H	-2.175064	2.328238	-0.202082
H	0.288674	2.178796	-0.252167

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C2	1.376331
C1	H11	1.101315
C1	H9	1.100717
C1	H10	1.123548
C2	C3	1.299393
C3	C4	1.469182
C3	C8	1.464978
C4	H12	1.082517
C4	C5	1.356493
C5	H13	1.083134
C5	C6	1.412207
C6	H14	1.085177
C6	C7	1.413337
C7	C8	1.355856
C7	H15	1.083021
C8	H16	1.082326

Total SCF energy

	Value	Units
Total Energy	-308.12643075	Eh
Nuclear Repulsion	317.08031834	Eh
Electronic Energy	-625.20674909	Eh
One Electron Energy	-1020.44965123	Eh
Two Electron Energy	395.24290214	Eh
Potential Energy	-613.96511139	Eh
Kinetic Energy	305.83868063	Eh
Virial Ratio	2.00748025

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	3.52714	-1.46921	2.05794
y	-0.10069	0.03573	-0.06496
z	-0.05221	0.01838	-0.03383
μ [Debye]			5.23417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-308.12643075	Eh
Dispersion correction	-0.00838368	Eh
Final Single Point Energy	-308.11645836	Eh
Nuclear Repulsion	317.08031834	Eh

Report data

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