Se_14_R_1_14_R_1_14_sp_orca

Title:	Se_14_R_1_14_R_1_14_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487833
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_14_R_1_14_R_1_14_sp_orca
C	-2.244610	-1.070217	-0.009156
N	-1.546724	0.209784	0.177318
Se	0.120154	0.559690	0.097852
N	0.867526	-0.922233	-0.271976
C	2.335760	-1.082116	-0.398347
H	-3.297728	-0.901972	0.203212
H	-1.865724	-1.821305	0.688010
H	-2.148452	-1.411864	-1.043414
H	-2.128507	1.034996	0.372142
H	0.316960	-1.776318	-0.415854
H	2.863568	-0.140621	-0.257686
H	2.540981	-1.476337	-1.394940
H	2.658476	-1.803748	0.354264

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	1.087412
C1	H7	1.092579
C1	H8	1.093462
C1	N2	1.469769
N2	Se3	1.705061
N2	H9	1.028301
Se3	N4	1.700422
N4	C5	1.482310
N4	H10	1.026297
C5	H11	1.088476
C5	H13	1.091477
C5	H12	1.091203

Total SCF energy

	Value	Units
Total Energy	-2590.00751794	Eh
Nuclear Repulsion	385.20242269	Eh
Electronic Energy	-2975.20994063	Eh
One Electron Energy	-4334.70621341	Eh
Two Electron Energy	1359.49627279	Eh
Potential Energy	-5177.78161599	Eh
Kinetic Energy	2587.77409805	Eh
Virial Ratio	2.00086307
MP2 Energy	-2590.68252568	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.23468	1.74278	-0.49190
y	-13.54590	12.52730	-1.01860
z	-2.40905	2.24079	-0.16826
μ [Debye]			2.90681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2590.00751794	Eh
Dispersion correction	-0.00739553	Eh
Final Single Point Energy	-2590.68992121	Eh
Nuclear Repulsion	385.20242269	Eh
MP2 Energy	-2590.68252568	Eh

Report data

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