C_39_P_1_39_F_P_1_39_F_hess_orca

Title:	C_39_P_1_39_F_P_1_39_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487165
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20F2P2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
C_39_P_1_39_F_P_1_39_F_hess_orca
C	3.188531	-0.953151	1.949813
C	1.939661	-1.113966	1.090126
P	1.549412	0.450686	0.171034
C	2.717516	0.288863	-1.264666
C	2.761675	1.512055	-2.171676
C	-0.058689	-0.077275	-0.638282
F	0.054465	-1.274324	-1.294128
F	-0.347761	0.841072	-1.614157
P	-1.448285	-0.244259	0.612225
C	-2.853365	-0.702168	-0.512630
C	-3.010393	-2.205275	-0.704333
C	-1.799937	1.556468	0.888288
C	-2.856447	1.750726	1.969900
H	3.074273	-0.141421	2.668047
H	4.075041	-0.740413	1.351017
H	3.391387	-1.866764	2.508870
H	2.052968	-1.949319	0.395781
H	1.081400	-1.344247	1.725017
H	3.703321	0.136438	-0.816535
H	2.499378	-0.616111	-1.835644
H	2.977204	2.418360	-1.605948
H	3.540675	1.398369	-2.926201
H	1.819536	1.663196	-2.693420
H	-3.751920	-0.302013	-0.034973
H	-2.762887	-0.187584	-1.471387
H	-2.154779	-2.639556	-1.217233
H	-3.897143	-2.426982	-1.299028
H	-3.116120	-2.716515	0.252597
H	-0.864107	2.030096	1.193751
H	-2.107533	2.036216	-0.042978
H	-3.043039	2.811100	2.140756
H	-2.543805	1.310273	2.916471
H	-3.810131	1.297425	1.695725

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.089872
C1	H15	1.090740
C1	H16	1.090130
C1	C2	1.524664
C2	H17	1.092139
C2	H18	1.092121
C2	P3	1.856114
P3	C6	1.876093
P3	C4	1.857926
C4	H19	1.093557
C4	C5	1.523422
C4	H20	1.092052
C5	H21	1.089904
C5	H22	1.090446
C5	H23	1.087514
C6	F7	1.369622
C6	F8	1.370860
P9	C6	1.876867
P9	C10	1.857210
P9	C12	1.855394
C10	H24	1.093472
C10	H25	1.091878
C10	C11	1.523397
C11	H27	1.090478
C11	H26	1.087999
C11	H28	1.090073
C12	H29	1.092433
C12	H30	1.091801
C12	C13	1.524413
C13	H33	1.090948
C13	H32	1.089835
C13	H31	1.090138

Total SCF energy

	Value	Units
Total Energy	-1235.48370260	Eh
Nuclear Repulsion	1163.81629035	Eh
Electronic Energy	-2399.29999295	Eh
One Electron Energy	-4016.35795723	Eh
Two Electron Energy	1617.05796428	Eh
Potential Energy	-2465.74596453	Eh
Kinetic Energy	1230.26226193	Eh
Virial Ratio	2.00424417

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.46301	-0.46592	-0.00291
y	0.44254	-0.45531	-0.01277
z	6.09689	-5.96358	0.13330
μ [Debye]			0.34046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1235.4837026	Eh
Dispersion correction	-0.02012397	Eh
Final Single Point Energy	-1235.45415768	Eh
Nuclear Repulsion	1163.81629035	Eh
Zero point vibrational energy	0.28763615	Eh


Total enthalpy	-1235.14731291	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02785273	Eh
Rotational entropy	0.01536816	Eh
Translational entropy	0.02003976	Eh
Final entropy	0.06326065	Eh
Final Gibbs free energy	-1235.21057355	Eh

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