Se_14_R_1_14_R_1_14_opt_orca

Title:	Se_14_R_1_14_R_1_14_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487832
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_14_R_1_14_R_1_14_opt_orca
C	-2.127054	-0.254658	0.115996
N	-1.429169	1.025343	0.302469
Se	0.237710	1.375248	0.223004
N	0.985082	-0.106675	-0.146824
C	2.453315	-0.266557	-0.273195
H	-3.180172	-0.086414	0.328364
H	-1.748169	-1.005746	0.813162
H	-2.030897	-0.596305	-0.918262
H	-2.010951	1.850554	0.497294
H	0.434515	-0.960760	-0.290703
H	2.981123	0.674938	-0.132534
H	2.658537	-0.660778	-1.269788
H	2.776031	-0.988189	0.479416

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H6	1.087411
C1	H7	1.092578
C1	H8	1.093462
C1	N2	1.469768
N2	Se3	1.705061
N2	H9	1.028300
Se3	N4	1.700422
N4	C5	1.482309
N4	H10	1.026297
C5	H11	1.088476
C5	H13	1.091477
C5	H12	1.091203

Total SCF energy

	Value	Units
Total Energy	-2589.77754415	Eh
Nuclear Repulsion	385.35356095	Eh
Electronic Energy	-2975.13110510	Eh
One Electron Energy	-4334.25536530	Eh
Two Electron Energy	1359.12426021	Eh
Potential Energy	-5176.42899009	Eh
Kinetic Energy	2586.65144594	Eh
Virial Ratio	2.00120855

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23468	1.70586	-0.52882
y	-13.54590	12.45842	-1.08748
z	-2.40905	2.22803	-0.18101
μ [Debye]			3.10790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2589.77754415	Eh
Dispersion correction	-0.00547782	Eh
Final Single Point Energy	-2589.7559154	Eh
Nuclear Repulsion	385.35356095	Eh

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