F_relaxed_scan

Title:	F_relaxed_scan
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319554
Program:	Orca 5.0.4 - RELEASE
Author:	Novotny, Jan
Formula:	C6H13Cl2FN3Ru
Calculation type:	Geometry optimization Restricted
Method:	DFT ( PBE0 scan )

JOB |

Atomic coordinates [Å]

26
F_relaxed_scan
Ru	-0.010326	-0.008667	0.005361
Cl	-0.050697	0.050228	2.346416
Cl	-0.060627	-0.061019	-2.336249
F	-1.915067	-0.006059	0.008990
N	2.139322	-0.009976	0.000312
C	2.843086	-0.039123	-1.143316
C	4.222553	-0.029035	-1.181955
C	4.962205	0.014678	-0.007307
C	4.228072	0.049963	1.171561
C	2.848773	0.035299	1.140356
H	2.255702	-0.070161	-2.050776
H	4.713198	-0.052136	-2.147506
C	6.455489	0.000449	-0.009396
H	4.723312	0.093084	2.134122
H	2.265746	0.063569	2.050709
H	6.824658	-1.025587	0.074029
H	6.856444	0.419432	-0.932347
H	6.859217	0.561374	0.833909
N	-0.210694	-2.088992	0.059312
N	-0.201297	2.072996	-0.047418
H	0.172822	2.501787	-0.885635
H	-1.212587	2.182378	-0.056947
H	0.161548	2.540137	0.775161
H	-1.222499	-2.193195	0.073633
H	0.165634	-2.519498	0.895588
H	0.146072	-2.556804	-0.765476

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	Cl3	2.342735
Ru1	Cl2	2.342144
Ru1	N5	2.149654
Ru1	N20	2.091071
Ru1	N19	2.090648
Ru1	F4	1.904746
N5	C10	1.343529
N5	C6	1.343137
C6	C7	1.380045
C6	H11	1.081419
C7	C8	1.388810
C7	H12	1.083307
C8	C13	1.493353
C8	C9	1.389218
C9	C10	1.379730
C9	H14	1.083349
C10	H15	1.081417
C13	H16	1.093616
C13	H18	1.090319
C13	H17	1.090023
N19	H24	1.017257
N19	H26	1.013117
N19	H25	1.013072
N20	H22	1.017233
N20	H23	1.013170
N20	H21	1.013131

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-1515.41990541	Eh
Nuclear Repulsion	1258.64138645	Eh
Electronic Energy	-2774.06129186	Eh
One Electron Energy	-4626.77959000	Eh
Two Electron Energy	1852.71829814	Eh
Potential Energy	-2966.61192847	Eh
Kinetic Energy	1451.19202306	Eh
Virial Ratio	2.04425871

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	90.68917	-87.74723	2.94194
y	0.28256	-0.29780	-0.01524
z	-0.21601	0.21369	-0.00232
μ [Debye]			7.47792

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-1515.41990541	Eh
Final Single Point Energy	-1515.42207685
Nuclear Repulsion	1258.64138645	Eh
<S^2>	0.754	(expected value: 0.75)

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