C_10_R_1_10_R_1_10_opt_orca

Title:	C_10_R_1_10_R_1_10_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486800
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5F
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
C_10_R_1_10_R_1_10_opt_orca
F	3.542923	-0.261238	-0.251386
C	2.354875	-0.174685	-0.164540
C	1.070873	-0.080549	-0.070728
C	0.252322	-1.308296	-0.143196
C	-1.089803	-1.159020	-0.048823
C	-1.664541	0.124061	0.112161
C	-0.889830	1.305948	0.185224
C	0.460343	1.254066	0.099748
H	0.725672	-2.274799	-0.266514
H	-1.725156	-2.036230	-0.097507
H	-2.745053	0.205152	0.183546
H	-1.376068	2.266869	0.310759
H	1.083542	2.138623	0.151255

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	1.194358
C2	C3	1.290862
C3	C4	1.477376
C3	C8	1.477500
C4	H9	1.083234
C4	C5	1.353695
C5	C6	1.415110
C5	H10	1.084224
C6	H11	1.085900
C6	C7	1.415052
C7	H12	1.084230
C7	C8	1.353870
C8	H13	1.083269

Total SCF energy

	Value	Units
Total Energy	-367.86799263	Eh
Nuclear Repulsion	317.09762994	Eh
Electronic Energy	-684.96562257	Eh
One Electron Energy	-1104.27139480	Eh
Two Electron Energy	419.30577223	Eh
Potential Energy	-733.24276178	Eh
Kinetic Energy	365.37476915	Eh
Virial Ratio	2.00682374

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-9.47866	9.35437	-0.12429
y	0.70151	-0.69209	0.00942
z	0.66607	-0.65883	0.00724
μ [Debye]			0.31736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-367.86799263	Eh
Dispersion correction	-0.00693558	Eh
Final Single Point Energy	-367.85964771	Eh
Nuclear Repulsion	317.09762994	Eh

Report data

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