/main_benchmark/double_ended_runs/NEB_TS reaction-24-nebts

Title:	/main_benchmark/double_ended_runs/NEB_TS reaction-24-nebts
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/472459
Program:	Orca 5.0.4 - RELEASE
Author:	Maiti, Shoubhik
Formula:	CH11N2Pt
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

15
/main_benchmark/double_ended_runs/NEB_TS reaction-24-nebts
H	2.544493	0.172292	-0.126312
Pt	-0.067114	-0.509407	-0.144344
C	1.952000	-0.675117	0.248048
N	0.108701	1.734395	-0.093088
H	-0.145066	-2.049916	-0.184672
N	-2.245777	-0.477999	0.117790
H	1.912937	-0.655403	1.351113
H	2.424406	-1.610827	-0.073609
H	-2.718305	0.427449	0.090327
H	0.933201	-0.775302	-1.265487
H	-0.404372	2.214819	0.649675
H	1.085868	2.010603	0.028860
H	-0.192060	2.165800	-0.970448
H	-2.665645	-1.044757	-0.623341
H	-2.523267	-0.926629	0.995486

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
H1	C3	1.099680
Pt2	N4	2.251263
Pt2	H10	1.525874
Pt2	C3	2.063553
Pt2	N6	2.194601
Pt2	H5	1.543007
C3	H7	1.103932
C3	H8	1.096441
N4	H12	1.022750
N4	H13	1.022902
N4	H11	1.022618
N6	H9	1.021701
N6	H15	1.024021
N6	H14	1.023122

Total SCF energy

	Value	Units
Total Energy	-273.06974835	Eh
Nuclear Repulsion	216.57358291	Eh
Electronic Energy	-489.64333126	Eh
One Electron Energy	-836.38728647	Eh
Two Electron Energy	346.74395521	Eh
Potential Energy	-465.33876994	Eh
Kinetic Energy	192.26902160	Eh
Virial Ratio	2.42024829

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67468	-0.68131	-1.35599
y	25.33788	-23.61184	1.72604
z	7.37778	-7.05413	0.32365
μ [Debye]			5.63950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-273.06974835	Eh
Dispersion correction	-0.01046429	Eh
Final Single Point Energy	-273.08214487	Eh
Nuclear Repulsion	216.57358291	Eh

Report data

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