Se_27_P_1_27_F_1_P_1_27_F_1_sp_orca

Title:	Se_27_P_1_27_F_1_P_1_27_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487992
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Se_27_P_1_27_F_1_P_1_27_F_1_sp_orca
N	1.642482	0.392331	1.223691
Se	0.920744	-0.435156	-0.120000
F	1.290196	0.600454	-1.431955
N	-0.759722	0.013147	0.070802
C	-1.298284	1.287053	0.276272
C	-2.629196	1.122326	0.447047
C	-2.934603	-0.271526	0.350623
C	-1.787928	-0.943261	0.116968
H	1.279285	1.279879	1.558367
H	2.628252	0.233733	1.407432
H	-0.703269	2.184120	0.219936
H	-3.335990	1.920410	0.606737
H	-3.910384	-0.719954	0.438048
H	-1.598582	-1.996254	-0.019118

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	H10	1.015213
N1	Se2	1.735265
N1	H9	1.015707
Se2	N4	1.749671
Se2	F3	1.711785
N4	C5	1.398250
N4	C8	1.405011
C5	C6	1.351897
C5	H11	1.077936
C6	C7	1.430173
C6	H12	1.077960
C7	C8	1.349328
C7	H13	1.077441
C8	H14	1.078502

Total SCF energy

	Value	Units
Total Energy	-2764.95847378	Eh
Nuclear Repulsion	671.34918303	Eh
Electronic Energy	-3436.30765682	Eh
One Electron Energy	-5156.97591074	Eh
Two Electron Energy	1720.66825393	Eh
Potential Energy	-5527.32743668	Eh
Kinetic Energy	2762.36896290	Eh
Virial Ratio	2.00093742
MP2 Energy	-2765.9082771	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.95464	16.63424	0.67959
y	6.64505	-6.70064	-0.05560
z	6.51946	-5.47051	1.04894
μ [Debye]			3.18002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2764.95847378	Eh
Dispersion correction	-0.01096569	Eh
Final Single Point Energy	-2765.91924279	Eh
Nuclear Repulsion	671.34918303	Eh
MP2 Energy	-2765.9082771	Eh

Report data

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