Se_10_P_1_10_O_P_1_10_O_opt_orca

Title:	Se_10_P_1_10_O_P_1_10_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487781
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FOSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_10_P_1_10_O_P_1_10_O_opt_orca
F	2.929993	-0.819017	1.235018
Se	2.663890	-0.407995	-0.451179
C	0.772472	-0.182927	-0.212715
C	0.246638	1.099614	-0.208342
C	-1.118178	1.264547	-0.028975
C	-1.938527	0.157748	0.137887
C	-1.402033	-1.122560	0.121727
C	-0.038675	-1.299027	-0.055772
O	3.202467	1.084320	-0.643697
H	0.896064	1.955759	-0.341016
H	-1.541154	2.260003	-0.017511
H	-3.002701	0.293100	0.278795
H	-2.045258	-1.982648	0.250273
H	0.375001	-2.300918	-0.064492

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	1.755850
Se2	C3	1.919631
Se2	O9	1.598165
C3	C4	1.386157
C3	C8	1.388622
C4	H10	1.082747
C4	C5	1.386398
C5	C6	1.387739
C5	H11	1.081653
C6	H12	1.081962
C6	C7	1.388263
C7	H13	1.081672
C7	C8	1.386143
C8	H14	1.083969

Total SCF energy

	Value	Units
Total Energy	-2806.26758441	Eh
Nuclear Repulsion	715.55286261	Eh
Electronic Energy	-3521.82044702	Eh
One Electron Energy	-5319.71989374	Eh
Two Electron Energy	1797.89944672	Eh
Potential Energy	-5607.98335776	Eh
Kinetic Energy	2801.71577335	Eh
Virial Ratio	2.00162465

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.86049	24.38938	-1.47111
y	4.12094	-4.85753	-0.73658
z	2.72496	-3.07972	-0.35476
μ [Debye]			4.27790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2806.26758441	Eh
Dispersion correction	-0.00845816	Eh
Final Single Point Energy	-2806.25187835	Eh
Nuclear Repulsion	715.55286261	Eh

Report data

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