Se_19_P_1_19_O_P_1_19_O_opt_orca

Title:	Se_19_P_1_19_O_P_1_19_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487889
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_19_P_1_19_O_P_1_19_O_opt_orca
N	2.224608	0.408448	-0.711485
Se	1.313068	0.831459	0.820563
N	0.249216	-0.659959	0.600695
C	-0.834746	-0.585613	-0.367244
C	-2.025599	0.279767	0.026670
O	2.155459	0.436808	2.132847
H	2.667294	-0.503517	-0.646096
H	2.914255	1.110891	-0.954452
H	-0.060089	-0.969269	1.517195
H	-1.170557	-1.610283	-0.546430
H	-0.413788	-0.245778	-1.315557
H	-1.744335	1.326153	0.154606
H	-2.801085	0.241808	-0.739329
H	-2.473801	-0.060718	0.961718

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H7	1.015838
N1	Se2	1.832216
N1	H8	1.013939
Se2	O6	1.608559
Se2	N3	1.845115
N3	H9	1.015537
N3	C4	1.455131
C4	H10	1.093081
C4	H11	1.091783
C4	C5	1.523871
C5	H14	1.091389
C5	H12	1.091055
C5	H13	1.090676

Total SCF energy

	Value	Units
Total Energy	-2665.58798480	Eh
Nuclear Repulsion	502.79831906	Eh
Electronic Energy	-3168.38630386	Eh
One Electron Energy	-4703.68496336	Eh
Two Electron Energy	1535.29865950	Eh
Potential Energy	-5327.56644947	Eh
Kinetic Energy	2661.97846467	Eh
Virial Ratio	2.00135595

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.94818	13.29177	-0.65641
y	-8.06470	8.16186	0.09716
z	-8.25208	7.26689	-0.98518
μ [Debye]			3.01919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2665.5879848	Eh
Dispersion correction	-0.00652621	Eh
Final Single Point Energy	-2665.56337363	Eh
Nuclear Repulsion	502.79831906	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License