Se_4_R_1_4_R_1_4_sp_orca

Title:	Se_4_R_1_4_R_1_4_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488205
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
Se_4_R_1_4_R_1_4_sp_orca
Se	1.517613	-0.399820	-0.061951
C	-0.185906	0.092493	0.006957
C	-0.616072	1.480306	0.128908
C	-1.940891	1.752514	0.182629
C	-2.884423	0.681936	0.117250
C	-2.493175	-0.679717	-0.004942
C	-1.174821	-0.987618	-0.060348
H	2.105269	0.943071	0.030519
H	0.113689	2.280383	0.176941
H	-2.296166	2.771350	0.274983
H	-3.943721	0.919022	0.163131
H	-3.248018	-1.454654	-0.052391
H	-0.854340	-2.020702	-0.154391

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
Se1	H8	1.468757
Se1	C2	1.774570
C2	C7	1.465989
C2	C3	1.458060
C3	H9	1.083966
C3	C4	1.353561
C4	H10	1.082948
C4	C5	1.428518
C5	H11	1.086475
C5	C6	1.422007
C6	C7	1.354965
C6	H12	1.082851
C7	H13	1.085732

Total SCF energy

	Value	Units
Total Energy	-2631.57569988	Eh
Nuclear Repulsion	447.89203786	Eh
Electronic Energy	-3079.46773774	Eh
One Electron Energy	-4513.94126646	Eh
Two Electron Energy	1434.47352872	Eh
Potential Energy	-5260.90298286	Eh
Kinetic Energy	2629.32728298	Eh
Virial Ratio	2.00085513
MP2 Energy	-2632.31732964	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-23.23342	21.11128	-2.12214
y	7.33902	-6.39521	0.94381
z	1.04899	-0.92979	0.11919
μ [Debye]			5.91122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2631.57569988	Eh
Dispersion correction	-0.01101959	Eh
Final Single Point Energy	-2632.32834923	Eh
Nuclear Repulsion	447.89203786	Eh
MP2 Energy	-2632.31732964	Eh

Report data

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