Se_27_R_1_27_R_1_27_sp_orca

Title:	Se_27_R_1_27_R_1_27_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488001
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
Se_27_R_1_27_R_1_27_sp_orca
N	2.098828	-0.575058	-0.333195
Se	0.942647	0.671676	-0.041778
N	-0.575955	-0.232228	-0.076531
C	-0.893819	-1.505580	-0.277362
C	-2.257655	-1.640008	0.052186
C	-2.763689	-0.388592	0.526780
C	-1.766653	0.499169	0.442362
H	3.000319	-0.312962	-0.740800
H	2.079300	-1.494039	0.112612
H	-0.218099	-2.254938	-0.662462
H	-2.828428	-2.551811	-0.079646
H	-3.775559	-0.186191	0.846413
H	-1.727796	1.565990	0.625210

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	H8	1.023485
N1	H9	1.021593
N1	Se2	1.725116
Se2	N3	1.767598
N3	C4	1.327703
N3	C7	1.490622
C4	H10	1.080017
C4	C5	1.409511
C5	C6	1.430857
C5	H11	1.083765
C6	H12	1.080283
C6	C7	1.337657
C7	H13	1.083074

Total SCF energy

	Value	Units
Total Energy	-2664.78580609	Eh
Nuclear Repulsion	511.90052554	Eh
Electronic Energy	-3176.68633163	Eh
One Electron Energy	-4686.21826576	Eh
Two Electron Energy	1509.53193413	Eh
Potential Energy	-5327.18338763	Eh
Kinetic Energy	2662.39758154	Eh
Virial Ratio	2.00089702
MP2 Energy	-2665.60519376	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-12.94475	12.22679	-0.71796
y	-11.82464	10.40537	-1.41927
z	0.52260	-0.47336	0.04924
μ [Debye]			4.04475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2664.78580609	Eh
Dispersion correction	-0.00998148	Eh
Final Single Point Energy	-2665.61517525	Eh
Nuclear Repulsion	511.90052554	Eh
MP2 Energy	-2665.60519376	Eh

Report data

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