Se_10_P_1_10_O_P_1_10_O_sp_orca

Title:	Se_10_P_1_10_O_P_1_10_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487782
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FOSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_10_P_1_10_O_P_1_10_O_sp_orca
F	1.516281	-0.655762	1.367492
Se	1.250177	-0.244739	-0.318706
C	-0.641240	-0.019671	-0.080242
C	-1.167075	1.262870	-0.075869
C	-2.531891	1.427802	0.103498
C	-3.352240	0.321004	0.270360
C	-2.815746	-0.959305	0.254200
C	-1.452388	-1.135772	0.076701
O	1.788754	1.247575	-0.511224
H	-0.517649	2.119014	-0.208542
H	-2.954867	2.423259	0.114962
H	-4.416414	0.456355	0.411268
H	-3.458970	-1.819392	0.382746
H	-1.038712	-2.137662	0.067981

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.755852
Se2	C3	1.919630
Se2	O9	1.598164
C3	C4	1.386158
C3	C8	1.388623
C4	H10	1.082746
C4	C5	1.386397
C5	C6	1.387738
C5	H11	1.081654
C6	H12	1.081962
C6	C7	1.388264
C7	H13	1.081670
C7	C8	1.386143
C8	H14	1.083968

Total SCF energy

	Value	Units
Total Energy	-2806.47615897	Eh
Nuclear Repulsion	715.48854708	Eh
Electronic Energy	-3521.96470605	Eh
One Electron Energy	-5319.77321001	Eh
Two Electron Energy	1797.80850395	Eh
Potential Energy	-5610.33945062	Eh
Kinetic Energy	2803.86329165	Eh
Virial Ratio	2.00093188
MP2 Energy	-2807.50579336	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.86049	24.21563	-1.64486
y	4.12094	-4.92555	-0.80461
z	2.72496	-3.12142	-0.39646
μ [Debye]			4.76215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.47615897	Eh
Dispersion correction	-0.01240566	Eh
Final Single Point Energy	-2807.51819902	Eh
Nuclear Repulsion	715.48854708	Eh
MP2 Energy	-2807.50579336	Eh

Report data

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