Se_13_R_1_13_R_1_13_sp_orca

Title:	Se_13_R_1_13_R_1_13_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487821
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
Se_13_R_1_13_R_1_13_sp_orca
N	1.763309	-0.215667	-0.390044
Se	0.268129	0.220492	0.295883
N	-0.924357	-0.507922	-0.663743
C	-2.377623	-0.370552	-0.403124
H	1.919479	-0.797487	-1.222058
H	2.622165	0.133430	0.057782
H	-0.682152	-1.081355	-1.484137
H	-2.779704	-1.377279	-0.265557
H	-2.826729	0.080565	-1.291473
H	-2.584189	0.240057	0.473995

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	H6	1.029588
N1	H5	1.027205
N1	Se2	1.701850
Se2	N3	1.695138
N3	H7	1.029823
N3	C4	1.482827
C4	H10	1.088508
C4	H9	1.092871
C4	H8	1.092746

Total SCF energy

	Value	Units
Total Energy	-2550.80398395	Eh
Nuclear Repulsion	292.18184987	Eh
Electronic Energy	-2842.98583382	Eh
One Electron Energy	-4098.58178460	Eh
Two Electron Energy	1255.59595078	Eh
Potential Energy	-5099.46113704	Eh
Kinetic Energy	2548.65715309	Eh
Virial Ratio	2.00084234
MP2 Energy	-2551.38536625	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81712	6.99851	0.18139
y	-4.90112	4.18764	-0.71348
z	-6.55045	5.53107	-1.01937
μ [Debye]			3.19608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2550.80398395	Eh
Dispersion correction	-0.00537553	Eh
Final Single Point Energy	-2551.39074178	Eh
Nuclear Repulsion	292.18184987	Eh
MP2 Energy	-2551.38536625	Eh

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