Se_28_P_1_28_O_P_1_28_O_opt_orca

Title:	Se_28_P_1_28_O_P_1_28_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488009
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2OSe
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_28_P_1_28_O_P_1_28_O_opt_orca
F	2.261995	-1.700386	0.086600
N	2.730091	-0.403756	0.044420
F	2.298872	0.042142	-1.168925
Se	1.556032	0.479064	1.387401
N	-0.011187	0.186891	0.508496
C	-0.545121	1.005450	-0.462754
C	-1.707385	0.434772	-0.879621
C	-1.889953	-0.773768	-0.148558
C	-0.832768	-0.907426	0.695837
O	1.876826	2.021771	1.149547
H	-0.058123	1.919663	-0.755778
H	-2.366360	0.838146	-1.630763
H	-2.713330	-1.463272	-0.237002
H	-0.599690	-1.679091	1.411099

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	N2	1.379182
N2	F3	1.362711
N2	Se4	1.990323
Se4	N5	1.820443
Se4	O10	1.593558
N5	C6	1.377843
N5	C9	1.381167
C6	H11	1.076483
C6	C7	1.360261
C7	C8	1.424203
C7	H12	1.077577
C8	C9	1.359598
C8	H13	1.077584
C9	H14	1.077679

Total SCF energy

	Value	Units
Total Energy	-2938.37186730	Eh
Nuclear Repulsion	912.81184021	Eh
Electronic Energy	-3851.18370751	Eh
One Electron Energy	-5897.11149721	Eh
Two Electron Energy	2045.92778970	Eh
Potential Energy	-5871.67227928	Eh
Kinetic Energy	2933.30041198	Eh
Virial Ratio	2.00172892

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.24921	16.70799	-0.54122
y	-2.45423	1.79505	-0.65918
z	-10.29159	10.84161	0.55002
μ [Debye]			2.57958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2938.3718673	Eh
Dispersion correction	-0.00822571	Eh
Final Single Point Energy	-2938.34638091	Eh
Nuclear Repulsion	912.81184021	Eh

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