Se_19_R_1_19_R_1_19_sp_orca

Title:	Se_19_R_1_19_R_1_19_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487893
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
Se_19_R_1_19_R_1_19_sp_orca
N	2.094263	-0.118068	0.196312
Se	0.423439	0.164775	0.389558
N	-0.309471	-0.527225	-0.974773
C	-1.777778	-0.458604	-1.192502
C	-2.520386	0.256586	-0.097921
H	2.727933	0.216814	0.932839
H	2.558521	-0.593335	-0.584745
H	0.237697	-1.003926	-1.704467
H	-1.895076	0.024768	-2.170811
H	-2.095754	-1.502067	-1.311308
H	-2.456256	-0.244139	0.874036
H	-3.581545	0.253375	-0.351972
H	-2.251708	1.314903	-0.006237

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	1.027694
N1	Se2	1.705578
N1	H7	1.025409
Se2	N3	1.696296
N3	C4	1.485948
N3	H8	1.029121
C4	H10	1.097287
C4	H9	1.097495
C4	C5	1.503686
C5	H12	1.091151
C5	H13	1.095732
C5	H11	1.095234

Total SCF energy

	Value	Units
Total Energy	-2590.00616398	Eh
Nuclear Repulsion	385.93197405	Eh
Electronic Energy	-2975.93813803	Eh
One Electron Energy	-4336.11086508	Eh
Two Electron Energy	1360.17272705	Eh
Potential Energy	-5177.76220711	Eh
Kinetic Energy	2587.75604313	Eh
Virial Ratio	2.00086953
MP2 Energy	-2590.68086974	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68476	11.62069	0.93593
y	-3.13745	2.56154	-0.57591
z	-8.06726	7.20897	-0.85829
μ [Debye]			3.54423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2590.00616398	Eh
Dispersion correction	-0.00761904	Eh
Final Single Point Energy	-2590.68848878	Eh
Nuclear Repulsion	385.93197405	Eh
MP2 Energy	-2590.68086974	Eh

Report data

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