Se_4_P_1_4_F_P_1_4_F_opt_orca

Title:	Se_4_P_1_4_F_P_1_4_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488198
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6F2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Se_4_P_1_4_F_P_1_4_F_opt_orca
Se	2.540744	-0.387275	0.248935
F	2.826889	1.417828	0.293751
F	2.302005	-2.163524	-0.112741
C	0.625771	-0.100199	0.113987
C	0.117939	1.188976	0.202564
C	-1.255563	1.377370	0.152631
C	-2.111606	0.295162	0.024915
C	-1.590387	-0.986420	-0.051368
C	-0.220113	-1.195341	-0.004656
H	2.908757	-0.281528	-1.159529
H	0.771164	2.041174	0.303780
H	-1.653137	2.381409	0.215122
H	-3.181759	0.449612	-0.012256
H	-2.250038	-1.838272	-0.148736
H	0.169134	-2.198973	-0.066401

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Se1	H10	1.459584
Se1	F3	1.828351
Se1	F2	1.828192
Se1	C4	1.941068
C4	C5	1.388420
C4	C9	1.388860
C5	H11	1.078512
C5	C6	1.387261
C6	C7	1.385747
C6	H12	1.081695
C7	H13	1.081880
C7	C8	1.385619
C8	C9	1.386896
C8	H14	1.081791
C9	H15	1.078241

Total SCF energy

	Value	Units
Total Energy	-2831.47452941	Eh
Nuclear Repulsion	738.77422143	Eh
Electronic Energy	-3570.24875085	Eh
One Electron Energy	-5403.89734654	Eh
Two Electron Energy	1833.64859570	Eh
Potential Energy	-5658.29355580	Eh
Kinetic Energy	2826.81902639	Eh
Virial Ratio	2.00164691

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.86303	25.04373	-0.81930
y	3.95153	-3.81137	0.14015
z	-2.62563	2.40832	-0.21732
μ [Debye]			2.18377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2831.47452941	Eh
Dispersion correction	-0.00887562	Eh
Final Single Point Energy	-2831.44631458	Eh
Nuclear Repulsion	738.77422143	Eh

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