C_4_P_1_4_F_1_P_1_4_F_1_opt_orca

Title:	C_4_P_1_4_F_1_P_1_4_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487211
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6F
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_4_P_1_4_F_1_P_1_4_F_1_opt_orca
C	2.250513	0.111240	0.015379
F	2.893616	1.220044	0.052161
C	0.878096	0.067102	0.010003
C	0.263403	-1.215295	-0.038174
C	-1.104293	-1.306773	-0.052442
C	-1.866294	-0.136398	-0.017771
C	-1.277748	1.133855	0.032793
C	0.085724	1.249222	0.046828
H	2.888611	-0.768979	-0.009442
H	0.873406	-2.109921	-0.064242
H	-1.591324	-2.270441	-0.090175
H	-2.946173	-0.213194	-0.030126
H	-1.901062	2.016036	0.059793
H	0.553526	2.223701	0.085415

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	F2	1.282334
C1	H9	1.087461
C1	C3	1.373137
C3	C4	1.422923
C3	C8	1.423593
C4	H10	1.083115
C4	C5	1.370826
C5	C6	1.397006
C5	H11	1.080407
C6	C7	1.400888
C6	H12	1.082677
C7	C8	1.368416
C7	H13	1.080506
C8	H14	1.081636

Total SCF energy

	Value	Units
Total Energy	-369.10682295	Eh
Nuclear Repulsion	331.87158673	Eh
Electronic Energy	-700.97840968	Eh
One Electron Energy	-1147.66486978	Eh
Two Electron Energy	446.68646010	Eh
Potential Energy	-735.62009541	Eh
Kinetic Energy	366.51327246	Eh
Virial Ratio	2.00707628

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55071	6.45356	-0.09715
y	-3.08364	2.45011	-0.63352
z	-0.13292	0.11144	-0.02149
μ [Debye]			1.63002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-369.10682295	Eh
Dispersion correction	-0.00746834	Eh
Final Single Point Energy	-369.09242317	Eh
Nuclear Repulsion	331.87158673	Eh

Report data

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