Se_5_R_1_5_R_1_5_opt_orca

Title:	Se_5_R_1_5_R_1_5_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488216
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H8Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

16
Se_5_R_1_5_R_1_5_opt_orca
C	3.070248	0.081893	-0.200974
Se	1.772198	-1.327725	0.084734
C	0.176974	-0.548958	0.062483
C	-0.054226	0.866142	-0.132219
C	-1.326930	1.331634	-0.116093
C	-2.411462	0.426614	0.089958
C	-2.216009	-0.959789	0.277851
C	-0.951602	-1.457825	0.266545
H	3.000962	0.829227	0.593689
H	2.922838	0.535903	-1.184901
H	4.049616	-0.399437	-0.165858
H	0.771851	1.547568	-0.288013
H	-1.533167	2.384880	-0.257482
H	-3.422658	0.821639	0.101289
H	-3.067025	-1.611285	0.428303
H	-0.781507	-2.520581	0.408688

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H9	1.093068
C1	H10	1.093603
C1	H11	1.091821
C1	Se2	1.937417
Se2	C3	1.775306
C3	C4	1.447021
C3	C8	1.463340
C4	H12	1.082135
C4	C5	1.355256
C5	C6	1.427490
C5	H13	1.082521
C6	H14	1.085675
C6	C7	1.412664
C7	C8	1.359004
C7	H15	1.082271
C8	H16	1.085628

Total SCF energy

	Value	Units
Total Energy	-2670.63005092	Eh
Nuclear Repulsion	562.73448387	Eh
Electronic Energy	-3233.36453478	Eh
One Electron Energy	-4792.84083133	Eh
Two Electron Energy	1559.47629655	Eh
Potential Energy	-5337.49079681	Eh
Kinetic Energy	2666.86074590	Eh
Virial Ratio	2.00141339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-14.82846	13.49676	-1.33169
y	13.41917	-12.09664	1.32253
z	-1.06230	0.95138	-0.11092
μ [Debye]			4.77885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2670.63005092	Eh
Dispersion correction	-0.00930572	Eh
Final Single Point Energy	-2670.61399631	Eh
Nuclear Repulsion	562.73448387	Eh

Report data

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