C_27_P_1_27_F_1_P_1_27_F_1_opt_orca

Title:	C_27_P_1_27_F_1_P_1_27_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487007
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H6FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
C_27_P_1_27_F_1_P_1_27_F_1_opt_orca
N	-2.418639	-0.197497	-0.033694
C	-1.382528	0.589885	-0.028028
F	-1.631218	1.856798	-0.048299
N	-0.117925	0.228478	-0.004341
C	0.980226	1.121207	0.004441
C	2.096087	0.376956	0.029152
C	1.718792	-1.014833	0.035994
C	0.378855	-1.091504	0.015903
H	-3.351535	0.193754	-0.053804
H	-2.339518	-1.203159	-0.018152
H	0.840896	2.188166	-0.007272
H	3.101872	0.763208	0.041643
H	2.390451	-1.857439	0.053851
H	-0.265717	-1.954119	0.012706

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	1.011819
N1	H10	1.008889
N1	C2	1.301356
C2	N4	1.315445
C2	F3	1.291250
N4	C8	1.410515
N4	C5	1.415266
C5	H11	1.076082
C5	C6	1.341516
C6	H12	1.077474
C6	C7	1.442038
C7	C8	1.342279
C7	H13	1.077696
C8	H14	1.076842

Total SCF energy

	Value	Units
Total Energy	-402.37713159	Eh
Nuclear Repulsion	367.20921589	Eh
Electronic Energy	-769.58634748	Eh
One Electron Energy	-1263.70968515	Eh
Two Electron Energy	494.12333767	Eh
Potential Energy	-801.96874892	Eh
Kinetic Energy	399.59161732	Eh
Virial Ratio	2.00697090

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70904	-4.17348	-1.46443
y	-4.87456	4.07622	-0.79834
z	0.10218	-0.11369	-0.01150
μ [Debye]			4.23958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-402.37713159	Eh
Dispersion correction	-0.00698236	Eh
Final Single Point Energy	-402.35771572	Eh
Nuclear Repulsion	367.20921589	Eh

Report data

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