C_28_P_1_28_O_P_1_28_O_sp_orca

Title:	C_28_P_1_28_O_P_1_28_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487026
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H4F2N2O
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_28_P_1_28_O_P_1_28_O_sp_orca
F	-1.401057	1.090156	1.074082
N	-1.302057	0.882045	-0.286162
F	-2.582028	0.686177	-0.672480
C	-0.626327	-0.410145	-0.419839
N	0.693919	-0.312624	-0.055736
C	1.522508	-1.419241	0.045403
C	2.753011	-0.983757	0.402655
C	2.695221	0.440694	0.517808
C	1.430260	0.829498	0.235305
O	-1.158231	-1.379952	-0.851717
H	1.145476	-2.409316	-0.142055
H	3.615818	-1.607562	0.567077
H	3.508197	1.099298	0.774610
H	0.998925	1.813454	0.190998

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.379629
N2	F3	1.351270
N2	C4	1.464321
C4	N5	1.373001
C4	O10	1.187420
N5	C6	1.386142
N5	C9	1.389729
C6	H11	1.075891
C6	C7	1.353297
C7	C8	1.430266
C7	H12	1.077313
C8	H13	1.077328
C8	C9	1.353182
C9	H14	1.075259

Total SCF energy

	Value	Units
Total Energy	-575.88866056	Eh
Nuclear Repulsion	536.24932382	Eh
Electronic Energy	-1112.13798438	Eh
One Electron Energy	-1854.07280870	Eh
Two Electron Energy	741.93482432	Eh
Potential Energy	-1150.50753549	Eh
Kinetic Energy	574.61887493	Eh
Virial Ratio	2.00220979
MP2 Energy	-576.89600343	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36533	-11.25822	1.10711
y	-2.69896	2.94538	0.24642
z	0.91807	-0.68308	0.23500
μ [Debye]			2.94415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-575.88866056	Eh
Dispersion correction	-0.0086681	Eh
Final Single Point Energy	-576.90467153	Eh
Nuclear Repulsion	536.24932382	Eh
MP2 Energy	-576.89600343	Eh

Report data

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