Se_3_P_1_3_F_P_1_3_F_sp_orca

Title:	Se_3_P_1_3_F_P_1_3_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488163
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
Se_3_P_1_3_F_P_1_3_F_sp_orca
C	-1.399097	0.186392	-1.118588
Se	0.123068	0.292087	0.072806
F	-1.105066	-0.095818	1.403592
F	0.619179	-1.339115	0.435406
C	1.373376	0.103797	-1.486013
H	-1.168336	0.668129	-2.066600
H	-2.262594	0.642731	-0.643576
H	-1.603436	-0.870750	-1.295248
H	2.387516	-0.060323	-1.120443
H	1.360647	1.042376	-2.046615
H	1.110178	-0.714889	-2.157181

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	Se2	1.935866
C1	H7	1.086052
C1	H6	1.088140
C1	H8	1.091106
Se2	C5	2.007147
Se2	F4	1.743108
Se2	F3	1.851965
C5	H9	1.090439
C5	H10	1.093328
C5	H11	1.090865

Total SCF energy

	Value	Units
Total Energy	-2679.66621644	Eh
Nuclear Repulsion	441.07909711	Eh
Electronic Energy	-3120.74531355	Eh
One Electron Energy	-4606.57672457	Eh
Two Electron Energy	1485.83141102	Eh
Potential Energy	-5357.06442574	Eh
Kinetic Energy	2677.39820930	Eh
Virial Ratio	2.00084709
MP2 Energy	-2680.40950804	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98099	1.17839	0.19741
y	-1.01171	1.76460	0.75288
z	-11.20584	9.56582	-1.64002
μ [Debye]			4.61423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2679.66621644	Eh
Dispersion correction	-0.00651637	Eh
Final Single Point Energy	-2680.41602441	Eh
Nuclear Repulsion	441.07909711	Eh
MP2 Energy	-2680.40950804	Eh

Report data

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