Se_14_P_1_14_F_1_P_1_14_F_1_opt_orca

Title:	Se_14_P_1_14_F_1_P_1_14_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487823
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Se_14_P_1_14_F_1_P_1_14_F_1_opt_orca
C	2.443097	-0.492764	0.253287
N	0.976595	-0.387897	0.191313
Se	0.250684	1.150397	-0.166065
F	0.132682	1.865278	1.406020
N	-1.395429	0.685686	-0.468247
C	-2.185675	-0.216019	0.373094
H	2.851633	-0.153116	1.203382
H	2.695634	-1.539502	0.106367
H	2.900534	0.065735	-0.561689
H	0.474602	-1.016199	0.811586
H	-1.914943	1.398436	-0.969492
H	-1.770041	-1.221452	0.352936
H	-3.177260	-0.276384	-0.066541
H	-2.281915	0.137702	1.398849

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.471552
C1	H8	1.086748
C1	H7	1.088551
C1	H9	1.088740
N2	Se3	1.738107
N2	H10	1.015627
Se3	N5	1.736939
Se3	F4	1.731020
N5	H11	1.014472
N5	C6	1.464724
C6	H14	1.089291
C6	H12	1.088142
C6	H13	1.086353

Total SCF energy

	Value	Units
Total Energy	-2689.92972344	Eh
Nuclear Repulsion	529.51107841	Eh
Electronic Energy	-3219.44080185	Eh
One Electron Energy	-4775.26577032	Eh
Two Electron Energy	1555.82496848	Eh
Potential Energy	-5376.07231767	Eh
Kinetic Energy	2686.14259423	Eh
Virial Ratio	2.00140988

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46029	2.08627	-0.37402
y	-13.21401	12.35717	-0.85684
z	2.99589	-3.31043	-0.31455
μ [Debye]			2.50725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2689.92972344	Eh
Dispersion correction	-0.00622429	Eh
Final Single Point Energy	-2689.90335605	Eh
Nuclear Repulsion	529.51107841	Eh

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