Se_13_P_1_13_F_1_P_1_13_F_1_sp_orca

Title:	Se_13_P_1_13_F_1_P_1_13_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487812
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
Se_13_P_1_13_F_1_P_1_13_F_1_sp_orca
N	1.000585	0.409797	-1.234603
Se	0.312419	0.231796	0.358865
F	0.544645	-1.453844	0.634846
N	-1.370632	0.339230	-0.034480
C	-1.997604	-0.114841	-1.277939
H	0.741630	-0.238452	-1.973049
H	1.984837	0.656933	-1.253176
H	-1.971333	0.404234	0.780859
H	-1.572748	0.414886	-2.128058
H	-1.929322	-1.192876	-1.420267
H	-3.047304	0.159708	-1.221411

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	Se2	1.744820
N1	H7	1.014974
N1	H6	1.016163
Se2	N4	1.731740
Se2	F3	1.723797
N4	H8	1.014813
N4	C5	1.464740
C5	H11	1.086482
C5	H10	1.089532
C5	H9	1.088033

Total SCF energy

	Value	Units
Total Energy	-2650.99347093	Eh
Nuclear Repulsion	427.50091893	Eh
Electronic Energy	-3078.49438986	Eh
One Electron Energy	-4520.86326541	Eh
Two Electron Energy	1442.36887555	Eh
Potential Energy	-5299.69115874	Eh
Kinetic Energy	2648.69768781	Eh
Virial Ratio	2.00086676
MP2 Energy	-2651.71110942	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.15671	8.76064	-0.39607
y	-0.84158	1.41840	0.57681
z	-11.05606	10.22646	-0.82960
μ [Debye]			2.75855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2650.99347093	Eh
Dispersion correction	-0.00645534	Eh
Final Single Point Energy	-2651.71756476	Eh
Nuclear Repulsion	427.50091893	Eh
MP2 Energy	-2651.71110942	Eh

Report data

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