C_4_P_1_4_F_1_P_1_4_F_1_sp_orca

Title:	C_4_P_1_4_F_1_P_1_4_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487212
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H6F
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_4_P_1_4_F_1_P_1_4_F_1_sp_orca
C	1.851151	-0.080122	0.007121
F	2.494254	1.028682	0.043902
C	0.478734	-0.124260	0.001745
C	-0.135960	-1.406656	-0.046433
C	-1.503655	-1.498135	-0.060700
C	-2.265656	-0.327760	-0.026029
C	-1.677110	0.942493	0.024535
C	-0.313638	1.057861	0.038569
H	2.489248	-0.960341	-0.017701
H	0.474043	-2.301283	-0.072501
H	-1.990687	-2.461803	-0.098433
H	-3.345536	-0.404556	-0.038384
H	-2.300425	1.824674	0.051535
H	0.154164	2.032339	0.077156

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	1.087460
C1	C3	1.373137
C3	C4	1.422923
C3	C8	1.423594
C4	H10	1.083116
C4	C5	1.370825
C5	C6	1.397006
C5	H11	1.080407
C6	C7	1.400888
C6	H12	1.082678
C7	C8	1.368416
C7	H13	1.080506
C8	H14	1.081635

Total SCF energy

	Value	Units
Total Energy	-368.94826665	Eh
Nuclear Repulsion	331.79241855	Eh
Electronic Energy	-700.74068519	Eh
One Electron Energy	-1147.79716905	Eh
Two Electron Energy	447.05648386	Eh
Potential Energy	-736.96773684	Eh
Kinetic Energy	368.01947020	Eh
Virial Ratio	2.00252377
MP2 Energy	-369.63923711	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55071	6.37703	-0.17368
y	-3.08364	2.39974	-0.68389
z	-0.13292	0.10994	-0.02299
μ [Debye]			1.79444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-368.94826665	Eh
Dispersion correction	-0.00923334	Eh
Final Single Point Energy	-369.64847044	Eh
Nuclear Repulsion	331.79241855	Eh
MP2 Energy	-369.63923711	Eh

Report data

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