Se_10_P_1_10_F_P_1_10_F_opt_orca

Title:	Se_10_P_1_10_F_P_1_10_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487778
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F3Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
Se_10_P_1_10_F_P_1_10_F_opt_orca
F	2.588326	1.722246	0.306662
Se	2.525834	0.094338	-0.457972
F	3.096963	-0.503949	1.046500
F	2.484938	-1.628329	-0.964435
C	0.623813	0.047212	-0.184916
C	-0.053956	-1.168352	-0.181552
C	-1.427722	-1.174384	-0.003493
C	-2.123403	0.015620	0.145981
C	-1.441284	1.221661	0.126995
C	-0.064662	1.246085	-0.031562
H	0.469186	-2.102800	-0.308710
H	-1.955260	-2.118511	0.013766
H	-3.197344	0.002592	0.275990
H	-1.977277	2.153611	0.243604
H	0.451946	2.192959	-0.026659

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.799626
Se2	C5	1.922099
Se2	F4	1.796040
Se2	F3	1.716849
C5	C6	1.391754
C5	C10	1.390975
C6	H11	1.078443
C6	C7	1.385271
C7	C8	1.386515
C7	H12	1.081652
C8	C9	1.385706
C8	H13	1.081860
C9	H14	1.081396
C9	C10	1.385938
C10	H15	1.078646

Total SCF energy

	Value	Units
Total Energy	-2930.53714510	Eh
Nuclear Repulsion	900.51481613	Eh
Electronic Energy	-3831.05196123	Eh
One Electron Energy	-5864.20268720	Eh
Two Electron Energy	2033.15072597	Eh
Potential Energy	-5855.76780083	Eh
Kinetic Energy	2925.23065573	Eh
Virial Ratio	2.00181404

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.80118	26.46162	-1.33957
y	-0.39027	0.55739	0.16712
z	3.35276	-3.72840	-0.37564
μ [Debye]			3.56166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2930.5371451	Eh
Dispersion correction	-0.00900882	Eh
Final Single Point Energy	-2930.50752068	Eh
Nuclear Repulsion	900.51481613	Eh

Report data

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