C_10_R_1_10_R_1_10_sp_orca

Title:	C_10_R_1_10_R_1_10_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486801
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5F
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
C_10_R_1_10_R_1_10_sp_orca
F	2.903066	-0.213850	-0.206486
C	1.715017	-0.127297	-0.119639
C	0.431015	-0.033161	-0.025828
C	-0.387536	-1.260908	-0.098296
C	-1.729661	-1.111632	-0.003922
C	-2.304399	0.171448	0.157062
C	-1.529687	1.353335	0.230124
C	-0.179514	1.301454	0.144648
H	0.085815	-2.227411	-0.221613
H	-2.365014	-1.988843	-0.052606
H	-3.384910	0.252539	0.228447
H	-2.015925	2.314256	0.355660
H	0.443685	2.186011	0.196155

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	C2	1.194359
C2	C3	1.290861
C3	C4	1.477376
C3	C8	1.477500
C4	H9	1.083234
C4	C5	1.353695
C5	C6	1.415109
C5	H10	1.084224
C6	H11	1.085899
C6	C7	1.415053
C7	H12	1.084231
C7	C8	1.353870
C8	H13	1.083269

Total SCF energy

	Value	Units
Total Energy	-367.75030306	Eh
Nuclear Repulsion	317.09798207	Eh
Electronic Energy	-684.84828513	Eh
One Electron Energy	-1104.78973542	Eh
Two Electron Energy	419.94145029	Eh
Potential Energy	-734.58865033	Eh
Kinetic Energy	366.83834726	Eh
Virial Ratio	2.00248599
MP2 Energy	-368.42298183	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47866	9.20834	-0.27032
y	0.70151	-0.68148	0.02003
z	0.66607	-0.64761	0.01846
μ [Debye]			0.69058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-367.75030306	Eh
Dispersion correction	-0.00878317	Eh
Final Single Point Energy	-368.431765	Eh
Nuclear Repulsion	317.09798207	Eh
MP2 Energy	-368.42298183	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License