C_27_P_1_27_F_1_P_1_27_F_1_sp_orca

Title:	C_27_P_1_27_F_1_P_1_27_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487008
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H6FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_27_P_1_27_F_1_P_1_27_F_1_sp_orca
N	-2.236501	-0.494598	-0.027232
C	-1.200390	0.292783	-0.021566
F	-1.449080	1.559696	-0.041837
N	0.064214	-0.068624	0.002122
C	1.162365	0.824106	0.010904
C	2.278226	0.079855	0.035614
C	1.900931	-1.311935	0.042456
C	0.560994	-1.388605	0.022366
H	-3.169396	-0.103348	-0.047341
H	-2.157380	-1.500261	-0.011689
H	1.023035	1.891064	-0.000809
H	3.284010	0.466106	0.048106
H	2.572589	-2.154541	0.060314
H	-0.083578	-2.251220	0.019168

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	H9	1.011817
N1	H10	1.008890
N1	C2	1.301356
C2	N4	1.315446
C2	F3	1.291250
N4	C8	1.410514
N4	C5	1.415267
C5	H11	1.076081
C5	C6	1.341516
C6	H12	1.077473
C6	C7	1.442039
C7	C8	1.342279
C7	H13	1.077696
C8	H14	1.076842

Total SCF energy

	Value	Units
Total Energy	-402.22159604	Eh
Nuclear Repulsion	367.20581117	Eh
Electronic Energy	-769.42740721	Eh
One Electron Energy	-1263.97617875	Eh
Two Electron Energy	494.54877154	Eh
Potential Energy	-803.43224114	Eh
Kinetic Energy	401.21064509	Eh
Virial Ratio	2.00251975
MP2 Energy	-402.96618632	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70904	-4.06307	-1.35403
y	-4.87456	4.04859	-0.82597
z	0.10218	-0.11180	-0.00961
μ [Debye]			4.03154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-402.22159604	Eh
Dispersion correction	-0.00804532	Eh
Final Single Point Energy	-402.97423164	Eh
Nuclear Repulsion	367.20581117	Eh
MP2 Energy	-402.96618632	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License