Se_4_R_1_4_R_1_4_opt_orca

Title:	Se_4_R_1_4_R_1_4_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488204
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
Se_4_R_1_4_R_1_4_opt_orca
Se	2.740779	-0.813564	-0.119436
C	1.037260	-0.321250	-0.050527
C	0.607094	1.066563	0.071424
C	-0.717725	1.338771	0.125144
C	-1.661257	0.268193	0.059766
C	-1.270009	-1.093460	-0.062426
C	0.048345	-1.401362	-0.117832
H	3.328435	0.529327	-0.026965
H	1.336856	1.866639	0.119456
H	-1.072999	2.357606	0.217499
H	-2.720555	0.505278	0.105647
H	-2.024852	-1.868397	-0.109875
H	0.368826	-2.434445	-0.211875

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	1.082947
C4	C5	1.428518
C5	H11	1.086474
C5	C6	1.422007
C6	C7	1.354965
C6	H12	1.082851
C7	H13	1.085731

Total SCF energy

	Value	Units
Total Energy	-2631.36589776	Eh
Nuclear Repulsion	447.90630880	Eh
Electronic Energy	-3079.27220656	Eh
One Electron Energy	-4512.84038606	Eh
Two Electron Energy	1433.56817950	Eh
Potential Energy	-5259.36029373	Eh
Kinetic Energy	2627.99439597	Eh
Virial Ratio	2.00128292

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-23.23342	21.24696	-1.98647
y	7.33902	-6.39207	0.94694
z	1.04899	-0.93171	0.11728
μ [Debye]			5.60148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2631.36589776	Eh
Dispersion correction	-0.0075377	Eh
Final Single Point Energy	-2631.35359514	Eh
Nuclear Repulsion	447.9063088	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License