C_13_P_1_13_F_1_P_1_13_F_1_sp_orca

Title:	C_13_P_1_13_F_1_P_1_13_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486828
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
C_13_P_1_13_F_1_P_1_13_F_1_sp_orca
N	0.871090	1.053157	0.442006
C	0.400440	-0.076240	-0.016112
F	1.274690	-0.973231	-0.343761
N	-0.851879	-0.383163	-0.176325
C	-1.961673	0.509619	0.137493
H	0.272356	1.813959	0.725243
H	1.868964	1.190756	0.524796
H	-1.052084	-1.305447	-0.541357
H	-1.976255	0.756192	1.198450
H	-2.887643	-0.002116	-0.100862
H	-1.914818	1.416185	-0.465197

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H6	1.008725
N1	H7	1.010713
N1	C2	1.306492
C2	N4	1.299297
C2	F3	1.294705
N4	C5	1.458487
N4	H8	1.011898
C5	H9	1.089330
C5	H11	1.089630
C5	H10	1.084484

Total SCF energy

	Value	Units
Total Energy	-288.26198472	Eh
Nuclear Repulsion	191.87057826	Eh
Electronic Energy	-480.13256298	Eh
One Electron Energy	-764.70231652	Eh
Two Electron Energy	284.56975355	Eh
Potential Energy	-575.79593833	Eh
Kinetic Energy	287.53395361	Eh
Virial Ratio	2.00253198
MP2 Energy	-288.77586928	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51859	5.92671	-0.59189
y	4.53566	-3.65565	0.88001
z	1.57811	-1.24776	0.33036
μ [Debye]			2.82343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-288.26198472	Eh
Dispersion correction	-0.00393712	Eh
Final Single Point Energy	-288.7798064	Eh
Nuclear Repulsion	191.87057826	Eh
MP2 Energy	-288.77586928	Eh

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