C_10_P_1_10_F_1_P_1_10_F_1_opt_orca

Title:	C_10_P_1_10_F_1_P_1_10_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486791
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5F2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_10_P_1_10_F_1_P_1_10_F_1_opt_orca
F	2.926281	1.015650	-0.482770
C	2.216654	-0.031748	-0.386563
F	2.893121	-1.093718	-0.537862
C	0.854307	-0.014723	-0.148157
C	0.142666	-1.238114	-0.051408
C	-1.207614	-1.202526	0.185620
C	-1.854174	0.027665	0.324392
C	-1.162156	1.236880	0.228925
C	0.188738	1.229676	-0.005931
H	0.649174	-2.187796	-0.160474
H	-1.769526	-2.121987	0.264965
H	-2.920144	0.044544	0.511374
H	-1.688632	2.173816	0.339717
H	0.731205	2.162481	-0.081828

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.268806
C2	C4	1.383155
C2	F3	1.268180
C4	C9	1.418358
C4	C5	1.418619
C5	C6	1.371388
C5	H10	1.081823
C6	C7	1.396663
C6	H11	1.080486
C7	C8	1.396497
C7	H12	1.082377
C8	C9	1.371176
C8	H13	1.080417
C9	H14	1.081737

Total SCF energy

	Value	Units
Total Energy	-468.17198192	Eh
Nuclear Repulsion	417.96565781	Eh
Electronic Energy	-886.13763973	Eh
One Electron Energy	-1455.72061088	Eh
Two Electron Energy	569.58297116	Eh
Potential Energy	-933.22241685	Eh
Kinetic Energy	465.05043493	Eh
Virial Ratio	2.00671228

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21623	11.39157	-0.82466
y	0.16860	-0.15943	0.00917
z	2.13922	-1.99378	0.14544
μ [Debye]			2.12859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-468.17198192	Eh
Dispersion correction	-0.00757509	Eh
Final Single Point Energy	-468.15488527	Eh
Nuclear Repulsion	417.96565781	Eh

Report data

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