Se_30_R_1_30_R_1_30_opt_orca

Title:	Se_30_R_1_30_R_1_30_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488048
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H8N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
Se_30_R_1_30_R_1_30_opt_orca
N	3.219503	0.230181	0.040903
Se	2.316339	-1.118219	-0.581058
N	0.522894	-0.489457	-0.242665
C	0.301115	0.714391	0.328334
C	-0.983488	1.138757	0.554066
C	-2.111216	0.306119	0.186770
C	-1.783296	-0.972403	-0.414514
C	-0.478222	-1.330321	-0.611097
H	3.698752	0.131573	0.932799
H	3.670628	0.864750	-0.613682
H	1.169638	1.307044	0.588720
H	-1.149943	2.107821	1.011031
H	-2.816615	0.873630	-0.462677
H	-2.795492	0.169120	1.054762
H	-2.572584	-1.653012	-0.712966
H	-0.208212	-2.280076	-1.058626

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	H10	1.017189
N1	H9	1.017291
N1	Se2	1.738023
Se2	N3	1.930362
N3	C4	1.350732
N3	C8	1.358318
C4	H11	1.083222
C4	C5	1.371585
C5	C6	1.449125
C5	H12	1.084255
C6	H13	1.114198
C6	C7	1.450411
C6	H14	1.113738
C7	C8	1.367468
C7	H15	1.084102
C8	H16	1.084077

Total SCF energy

	Value	Units
Total Energy	-2703.88696444	Eh
Nuclear Repulsion	603.58708367	Eh
Electronic Energy	-3307.47404810	Eh
One Electron Energy	-4921.23916375	Eh
Two Electron Energy	1613.76511565	Eh
Potential Energy	-5403.77332820	Eh
Kinetic Energy	2699.88636377	Eh
Virial Ratio	2.00148177

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-22.00306	19.12848	-2.87457
y	11.47114	-9.99639	1.47475
z	5.91937	-5.16027	0.75910
μ [Debye]			8.43566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2703.88696444	Eh
Dispersion correction	-0.00908718	Eh
Final Single Point Energy	-2703.86459856	Eh
Nuclear Repulsion	603.58708367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License