C_10_P_1_10_F_1_P_1_10_F_1_sp_orca

Title:	C_10_P_1_10_F_1_P_1_10_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486792
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C7H5F2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_10_P_1_10_F_1_P_1_10_F_1_sp_orca
F	2.173760	1.026083	-0.351030
C	1.464133	-0.021315	-0.254824
F	2.140600	-1.083285	-0.406123
C	0.101786	-0.004290	-0.016417
C	-0.609855	-1.227681	0.080332
C	-1.960135	-1.192093	0.317360
C	-2.606695	0.038098	0.456131
C	-1.914677	1.247313	0.360665
C	-0.563783	1.240109	0.125808
H	-0.103347	-2.177363	-0.028734
H	-2.522047	-2.111554	0.396704
H	-3.672665	0.054977	0.643113
H	-2.441153	2.184248	0.471456
H	-0.021316	2.172914	0.049912

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.268806
C2	C4	1.383155
C2	F3	1.268180
C4	C9	1.418358
C4	C5	1.418619
C5	C6	1.371388
C5	H10	1.081823
C6	C7	1.396663
C6	H11	1.080486
C7	C8	1.396497
C7	H12	1.082377
C8	C9	1.371176
C8	H13	1.080416
C9	H14	1.081737

Total SCF energy

	Value	Units
Total Energy	-468.04572016	Eh
Nuclear Repulsion	417.96411468	Eh
Electronic Energy	-886.00983484	Eh
One Electron Energy	-1456.15164352	Eh
Two Electron Energy	570.14180868	Eh
Potential Energy	-934.99426432	Eh
Kinetic Energy	466.94854416	Eh
Virial Ratio	2.00234967
MP2 Energy	-468.86373965	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-12.21623	11.26016	-0.95607
y	0.16860	-0.15759	0.01101
z	2.13922	-1.97058	0.16864
μ [Debye]			2.46782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-468.04572016	Eh
Dispersion correction	-0.00941176	Eh
Final Single Point Energy	-468.87315141	Eh
Nuclear Repulsion	417.96411468	Eh
MP2 Energy	-468.86373965	Eh

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