Se_4_P_1_4_O_P_1_4_O_opt_orca

Title:	Se_4_P_1_4_O_P_1_4_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488201
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_4_P_1_4_O_P_1_4_O_opt_orca
Se	2.622995	0.001290	-0.810111
C	0.759489	-0.075395	-0.287551
C	0.059016	-1.272053	-0.311790
C	-1.284382	-1.274423	0.031987
C	-1.914962	-0.087234	0.379190
C	-1.204261	1.103462	0.385104
C	0.142291	1.116677	0.048150
O	3.029326	1.573211	-0.669698
H	3.042483	-0.659121	0.465237
H	0.542623	-2.201263	-0.591834
H	-1.840179	-2.202569	0.023771
H	-2.964602	-0.091241	0.640960
H	-1.698021	2.028586	0.651535
H	0.708287	2.040273	0.045150

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Se1	O8	1.629649
Se1	C2	1.936906
Se1	H9	1.496204
C2	C7	1.383714
C2	C3	1.386809
C3	C4	1.386689
C3	H10	1.084312
C4	H11	1.081865
C4	C5	1.388380
C5	H12	1.081797
C5	C6	1.386682
C6	C7	1.388134
C6	H13	1.081961
C7	H14	1.083231

Total SCF energy

	Value	Units
Total Energy	-2707.18696039	Eh
Nuclear Repulsion	574.71569179	Eh
Electronic Energy	-3281.90265218	Eh
One Electron Energy	-4900.68098239	Eh
Two Electron Energy	1618.77833021	Eh
Potential Energy	-5410.43005393	Eh
Kinetic Energy	2703.24309354	Eh
Virial Ratio	2.00145894

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32383	22.37944	-0.94439
y	-0.51713	-0.76266	-1.27979
z	7.59118	-7.33561	0.25557
μ [Debye]			4.09462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.18696039	Eh
Dispersion correction	-0.00835079	Eh
Final Single Point Energy	-2707.1709312	Eh
Nuclear Repulsion	574.71569179	Eh

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