C_10_P_1_10_O_P_1_10_O_opt_orca

Title:	C_10_P_1_10_O_P_1_10_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486797
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5FO
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_10_P_1_10_O_P_1_10_O_opt_orca
F	2.776386	1.353864	0.423967
C	2.312501	0.097845	0.319743
C	0.853912	0.052752	0.117350
C	0.250980	-1.197898	-0.005051
C	-1.116007	-1.290726	-0.193585
C	-1.887066	-0.138015	-0.260724
C	-1.289634	1.108166	-0.141051
C	0.078781	1.208033	0.047902
O	3.057656	-0.817127	0.392481
H	0.857776	-2.091634	0.048681
H	-1.582368	-2.261968	-0.287585
H	-2.956655	-0.211934	-0.407015
H	-1.891164	2.005342	-0.195027
H	0.534901	2.183202	0.139813

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	C2	1.342995
C2	C3	1.473254
C2	O9	1.182252
C3	C4	1.393784
C3	C8	1.392956
C4	H10	1.081597
C4	C5	1.383046
C5	C6	1.388446
C5	H11	1.081499
C6	C7	1.387160
C6	H12	1.082075
C7	C8	1.385004
C7	H13	1.081516
C8	H14	1.080485

Total SCF energy

	Value	Units
Total Energy	-443.91025721	Eh
Nuclear Repulsion	405.46865476	Eh
Electronic Energy	-849.37891197	Eh
One Electron Energy	-1409.11636366	Eh
Two Electron Energy	559.73745169	Eh
Potential Energy	-884.74794816	Eh
Kinetic Energy	440.83769095	Eh
Virial Ratio	2.00696984

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.90294	8.41593	-1.48701
y	-1.93524	2.10905	0.17380
z	-1.41752	1.21966	-0.19787
μ [Debye]			3.83850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-443.91025721	Eh
Dispersion correction	-0.00775858	Eh
Final Single Point Energy	-443.89459508	Eh
Nuclear Repulsion	405.46865476	Eh

Report data

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