PBE-QIDH-NL_p_me

Title:	PBE-QIDH-NL_p_me
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495270
Program:	Orca 5.0.3 - RELEASE
Author:	Maiz Pastor, Pablo
Formula:	C6H10
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

16
PBE-QIDH-NL_p_me
C	-0.290084	-0.064725	1.876178
H	1.032968	1.777141	-0.383305
H	1.976587	-0.320576	-0.370086
C	0.073797	1.260188	-0.500682
H	-0.765430	1.962868	-0.555164
C	0.953937	-0.696430	-0.488220
C	0.044950	0.064600	-1.490627
H	0.153044	0.106299	-2.577132
C	-0.141377	-0.007282	0.382157
H	0.923045	-1.791068	-0.531180
C	-1.170625	-0.477108	-0.691166
H	-2.099579	0.100333	-0.759305
H	-1.354632	-1.555923	-0.748926
H	-1.161292	0.513853	2.202889
H	0.596838	0.345846	2.371446
H	-0.421326	-1.098565	2.214471

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	C9	1.502502
C1	H16	1.095670
C1	H14	1.095671
C1	H15	1.095669
H2	C4	1.095914
H3	C6	1.095917
C4	C7	1.552499
C4	C9	1.559546
C4	H5	1.095915
C6	C7	1.552496
C6	H10	1.095916
C6	C9	1.559549
C7	H8	1.092665
C7	C11	1.552484
C9	C11	1.559522
C11	H13	1.095918
C11	H12	1.095918

Total SCF energy

	Value	Units
Total Energy	-233.92811212	Eh
Nuclear Repulsion	244.07346466	Eh
Electronic Energy	-478.00157678	Eh
One Electron Energy	-797.61967726	Eh
Two Electron Energy	319.61810047	Eh
Potential Energy	-466.71135861	Eh
Kinetic Energy	232.78324649	Eh
Virial Ratio	2.00491816
MP2 Energy	-234.33056318	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19543	0.18787	-0.00756
y	-0.07561	0.07280	-0.00281
z	1.96241	-1.88625	0.07616
μ [Debye]			0.19466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-233.92811212	Eh
Final Single Point Energy	-234.33056318	Eh
Nuclear Repulsion	244.07346466	Eh
MP2 Energy	-234.33056318	Eh

Report data

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