Se_19_R_1_19_R_1_19_opt_orca

Title:	Se_19_R_1_19_R_1_19_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487892
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
Se_19_R_1_19_R_1_19_opt_orca
N	2.774726	-0.137434	0.658012
Se	1.103902	0.145409	0.851258
N	0.370992	-0.546591	-0.513074
C	-1.097315	-0.477969	-0.730803
C	-1.839923	0.237220	0.363779
H	3.408396	0.197448	1.394538
H	3.238984	-0.612700	-0.123046
H	0.918160	-1.023292	-1.242768
H	-1.214613	0.005402	-1.709112
H	-1.415291	-1.521433	-0.849609
H	-1.775793	-0.263504	1.335735
H	-2.901082	0.234010	0.109727
H	-1.571245	1.295537	0.455462

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	1.025410
Se2	N3	1.696297
N3	C4	1.485948
N3	H8	1.029121
C4	H10	1.097288
C4	H9	1.097495
C4	C5	1.503686
C5	H12	1.091151
C5	H13	1.095732
C5	H11	1.095233

Total SCF energy

	Value	Units
Total Energy	-2589.77694699	Eh
Nuclear Repulsion	385.93399286	Eh
Electronic Energy	-2975.71093985	Eh
One Electron Energy	-4335.41554651	Eh
Two Electron Energy	1359.70460666	Eh
Potential Energy	-5176.40157541	Eh
Kinetic Energy	2586.62462842	Eh
Virial Ratio	2.00121870

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.68476	11.60329	0.91853
y	-3.13745	2.51624	-0.62121
z	-8.06726	7.12103	-0.94623
μ [Debye]			3.70523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2589.77694699	Eh
Dispersion correction	-0.00557149	Eh
Final Single Point Energy	-2589.75564346	Eh
Nuclear Repulsion	385.93399286	Eh

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