C_28_P_1_28_F_1_P_1_28_F_1_sp_orca

Title:	C_28_P_1_28_F_1_P_1_28_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487020
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H4F3N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_28_P_1_28_F_1_P_1_28_F_1_sp_orca
F	2.712922	-0.295474	0.283912
N	1.524483	-0.609485	-0.235962
F	1.164217	-1.795003	0.271166
C	0.594789	0.381383	-0.025877
F	1.106869	1.552424	0.023025
N	-0.692109	0.252288	-0.056039
C	-1.488287	-0.931757	-0.160744
C	-2.764514	-0.538634	-0.196051
C	-2.818993	0.908714	-0.112635
C	-1.573560	1.382164	-0.030883
H	-1.058728	-1.913996	-0.212265
H	-3.610914	-1.201227	-0.278459
H	-3.712421	1.511883	-0.121112
H	-1.195974	2.387104	0.043205

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.334638
N2	F3	1.338814
N2	C4	1.374877
C4	N6	1.293709
C4	F5	1.279044
N6	C7	1.430673
N6	C10	1.433251
C7	H11	1.073298
C7	C8	1.335870
C8	C9	1.450773
C8	H12	1.078060
C9	C10	1.334894
C9	H13	1.078007
C10	H14	1.076088

Total SCF energy

	Value	Units
Total Energy	-600.18209955	Eh
Nuclear Repulsion	549.80153799	Eh
Electronic Energy	-1149.98363755	Eh
One Electron Energy	-1901.17278925	Eh
Two Electron Energy	751.18915171	Eh
Potential Energy	-1199.06349607	Eh
Kinetic Energy	598.88139652	Eh
Virial Ratio	2.00217189
MP2 Energy	-601.1849967	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.59912	12.14690	-1.45223
y	1.23186	-0.88929	0.34257
z	-1.07071	0.96833	-0.10238
μ [Debye]			3.80150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-600.18209955	Eh
Dispersion correction	-0.00836651	Eh
Final Single Point Energy	-601.19336321	Eh
Nuclear Repulsion	549.80153799	Eh
MP2 Energy	-601.1849967	Eh

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