Se_10_R_1_10_R_1_10_sp_orca

Title:	Se_10_R_1_10_R_1_10_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487785
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
Se_10_R_1_10_R_1_10_sp_orca
F	2.141646	0.776327	0.041977
Se	1.222193	-0.623110	-0.013380
C	-0.422824	0.026811	0.029019
C	-0.724251	1.445373	0.122125
C	-2.024415	1.827012	0.087757
C	-3.051365	0.844399	-0.037230
C	-2.774377	-0.547694	-0.110838
C	-1.488029	-0.973886	-0.067794
H	0.066738	2.179420	0.217647
H	-2.293106	2.874074	0.154336
H	-4.085895	1.174270	-0.073194
H	-3.589814	-1.254964	-0.198548
H	-1.266111	-2.036550	-0.117856

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.675375
Se2	C3	1.769259
C3	C8	1.464728
C3	C4	1.453219
C4	H9	1.083334
C4	C5	1.355454
C5	H10	1.083036
C5	C6	1.426806
C6	H11	1.086444
C6	C7	1.421289
C7	C8	1.355796
C7	H12	1.082987
C8	H13	1.086742

Total SCF energy

	Value	Units
Total Energy	-2730.64308606	Eh
Nuclear Repulsion	578.13547933	Eh
Electronic Energy	-3308.77856539	Eh
One Electron Energy	-4908.29084218	Eh
Two Electron Energy	1599.51227679	Eh
Potential Energy	-5458.83169058	Eh
Kinetic Energy	2728.18860451	Eh
Virial Ratio	2.00089967
MP2 Energy	-2731.51622989	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-25.03537	21.66920	-3.36617
y	8.44562	-8.20774	0.23788
z	0.08222	-0.11103	-0.02881
μ [Debye]			8.57777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2730.64308606	Eh
Dispersion correction	-0.01125513	Eh
Final Single Point Energy	-2731.52748502	Eh
Nuclear Repulsion	578.13547933	Eh
MP2 Energy	-2731.51622989	Eh

Report data

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