Se_4_P_1_4_O_P_1_4_O_sp_orca

Title:	Se_4_P_1_4_O_P_1_4_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488202
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6OSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_4_P_1_4_O_P_1_4_O_sp_orca
Se	1.398057	-0.104479	-0.402806
C	-0.465449	-0.181163	0.119754
C	-1.165922	-1.377821	0.095515
C	-2.509320	-1.380191	0.439292
C	-3.139900	-0.193003	0.786494
C	-2.429199	0.997693	0.792409
C	-1.082647	1.010908	0.455455
O	1.804388	1.467442	-0.262393
H	1.817545	-0.764890	0.872542
H	-0.682315	-2.307032	-0.184530
H	-3.065117	-2.308337	0.431076
H	-4.189540	-0.197010	1.048265
H	-2.922959	1.922818	1.058839
H	-0.516651	1.934504	0.452455

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	1.383713
C2	C3	1.386809
C3	C4	1.386689
C3	H10	1.084313
C4	H11	1.081865
C4	C5	1.388379
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	-2707.35949679	Eh
Nuclear Repulsion	574.69682678	Eh
Electronic Energy	-3282.05632357	Eh
One Electron Energy	-4900.95943028	Eh
Two Electron Energy	1618.90310671	Eh
Potential Energy	-5412.30658112	Eh
Kinetic Energy	2704.94708432	Eh
Virial Ratio	2.00089185
MP2 Energy	-2708.25693207	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32383	22.26574	-1.05809
y	-0.51713	-0.88942	-1.40655
z	7.59118	-7.30782	0.28336
μ [Debye]			4.53141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2707.35949679	Eh
Dispersion correction	-0.01213018	Eh
Final Single Point Energy	-2708.26906224	Eh
Nuclear Repulsion	574.69682678	Eh
MP2 Energy	-2708.25693207	Eh

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