C_27_P_1_27_F_P_1_27_F_sp_orca

Title:	C_27_P_1_27_F_P_1_27_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487011
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H6F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

15
C_27_P_1_27_F_P_1_27_F_sp_orca
N	-1.827208	-0.574444	-0.849556
C	-1.075388	-0.019964	0.187431
F	-1.457740	1.241505	0.544770
F	-1.277834	-0.758987	1.303290
N	0.303048	0.032675	-0.154836
C	0.971043	-0.984163	-0.794731
C	2.291690	-0.654619	-0.840232
C	2.439775	0.600743	-0.191507
C	1.205715	0.996030	0.228854
H	-2.798759	-0.703369	-0.605971
H	-1.735454	-0.067000	-1.716937
H	0.444365	-1.849508	-1.157250
H	3.071625	-1.247349	-1.289047
H	3.353856	1.155505	-0.057365
H	0.902196	1.883936	0.754264

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H11	1.009093
N1	H10	1.009884
N1	C2	1.395716
C2	F3	1.365719
C2	N5	1.421268
C2	F4	1.353618
N5	C6	1.374643
N5	C9	1.374801
C6	H12	1.075933
C6	C7	1.361902
C7	C8	1.420812
C7	H13	1.077526
C8	C9	1.362299
C8	H14	1.077636
C9	H15	1.075433

Total SCF energy

	Value	Units
Total Energy	-502.16745757	Eh
Nuclear Repulsion	474.72555482	Eh
Electronic Energy	-976.89301239	Eh
One Electron Energy	-1630.73721597	Eh
Two Electron Energy	653.84420358	Eh
Potential Energy	-1003.19706965	Eh
Kinetic Energy	501.02961208	Eh
Virial Ratio	2.00227101
MP2 Energy	-503.06256308	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.56379	-6.05299	-0.48920
y	-1.22665	1.26558	0.03893
z	-5.53831	4.78826	-0.75005
μ [Debye]			2.27830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-502.16745757	Eh
Dispersion correction	-0.00852795	Eh
Final Single Point Energy	-503.07109103	Eh
Nuclear Repulsion	474.72555482	Eh
MP2 Energy	-503.06256308	Eh

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