Se_15_R_1_15_R_1_15_opt_orca

Title:	Se_15_R_1_15_R_1_15_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487844
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H10N2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
Se_15_R_1_15_R_1_15_opt_orca
C	3.034521	0.312766	0.077671
N	1.555094	0.367951	0.143719
Se	0.559298	-0.852051	-0.518114
N	-1.051052	-0.390552	-0.183878
C	-1.434514	0.828489	0.537569
C	-2.129356	-1.289181	-0.661562
H	3.385947	-0.579718	-0.436978
H	3.417156	0.318449	1.098697
H	3.381568	1.200058	-0.452253
H	1.159906	1.186617	0.614015
H	-1.128289	1.719794	-0.017756
H	-1.009892	0.834287	1.545355
H	-2.518514	0.841326	0.627169
H	-1.746911	-2.166525	-1.184063
H	-2.705573	-1.612084	0.207204
H	-2.769287	-0.719423	-1.337494

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	H8	1.090383
C1	H7	1.088527
C1	N2	1.481928
C1	H9	1.090206
N2	H10	1.023507
N2	Se3	1.708226
Se3	N4	1.708193
N4	C5	1.467511
N4	C6	1.482719
C5	H12	1.093604
C5	H13	1.087772
C5	H11	1.093885
C6	H15	1.091351
C6	H14	1.090415
C6	H16	1.091339

Total SCF energy

	Value	Units
Total Energy	-2629.02475748	Eh
Nuclear Repulsion	488.97565333	Eh
Electronic Energy	-3118.00041081	Eh
One Electron Energy	-4591.64615223	Eh
Two Electron Energy	1473.64574143	Eh
Potential Energy	-5254.57369529	Eh
Kinetic Energy	2625.54893781	Eh
Virial Ratio	2.00132384

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-5.99279	5.63713	-0.35565
y	9.32543	-8.36984	0.95559
z	5.71097	-5.14531	0.56566
μ [Debye]			2.96380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2629.02475748	Eh
Dispersion correction	-0.00738555	Eh
Final Single Point Energy	-2629.00062475	Eh
Nuclear Repulsion	488.97565333	Eh

Report data

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