Si_38_P_1_38_F_P_1_38_F_hess_orca

Title:	Si_38_P_1_38_F_P_1_38_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488629
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2P2Si
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Si_38_P_1_38_F_P_1_38_F_hess_orca
C	-1.957981	-0.172262	2.324507
C	-2.631194	-0.184325	0.958380
P	-1.604206	0.652270	-0.359598
C	-2.701220	0.456548	-1.856456
C	-3.816509	1.495376	-1.853410
Si	-0.104909	-0.962886	-0.780357
F	-0.778313	-2.431265	-0.889654
F	0.490136	-0.681675	-2.261681
P	1.478152	-1.066459	0.796937
C	1.761989	0.755718	1.089171
C	2.193226	1.619818	-0.084347
C	2.959870	-1.564430	-0.220838
C	4.239413	-1.485165	0.602087
H	-1.690307	0.840685	2.626514
H	-1.048211	-0.775598	2.340741
H	-2.624471	-0.578718	3.085497
H	-3.565179	0.380355	1.011362
H	-2.898169	-1.201429	0.665536
H	-2.074945	0.587904	-2.740944
H	-3.114947	-0.552696	-1.907980
H	-4.473543	1.384134	-0.990210
H	-4.437539	1.401477	-2.745041
H	-3.412932	2.507646	-1.831438
H	2.498100	0.818141	1.894596
H	0.834307	1.141813	1.519335
H	2.373402	2.644428	0.244389
H	1.430947	1.662376	-0.862662
H	3.115149	1.261381	-0.542316
H	3.047628	-0.965042	-1.127541
H	2.787865	-2.593786	-0.542717
H	4.455849	-0.462913	0.915259
H	4.174069	-2.098377	1.501167
H	5.094476	-1.833242	0.021714

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	H15	1.091769
C1	H16	1.090193
C1	C2	1.523044
C1	H14	1.090376
C2	H17	1.092702
C2	H18	1.091574
C2	P3	1.868599
P3	C4	1.866100
C4	C5	1.524153
C4	H19	1.091693
C4	H20	1.091970
C5	H23	1.089976
C5	H22	1.090643
C5	H21	1.090497
Si6	F8	1.620950
Si6	F7	1.619122
P9	C12	1.865296
P9	C10	1.867162
C10	H24	1.092916
C10	H25	1.093025
C10	C11	1.519796
C11	H26	1.091035
C11	H28	1.090025
C11	H27	1.090254
C12	H29	1.090448
C12	H30	1.092138
C12	C13	1.523391
C13	H31	1.090835
C13	H33	1.090469
C13	H32	1.090249

Total SCF energy

	Value	Units
Total Energy	-1486.75389046	Eh
Nuclear Repulsion	1281.75271899	Eh
Electronic Energy	-2768.50660946	Eh
One Electron Energy	-4602.43189058	Eh
Two Electron Energy	1833.92528112	Eh
Potential Energy	-2967.77049801	Eh
Kinetic Energy	1481.01660755	Eh
Virial Ratio	2.00387388

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.52365	-1.55930	-0.03565
y	11.85959	-11.40315	0.45644
z	8.29279	-8.07723	0.21556
μ [Debye]			1.28623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1486.75389046	Eh
Dispersion correction	-0.02164236	Eh
Final Single Point Energy	-1486.73415213	Eh
Nuclear Repulsion	1281.75271899	Eh
Zero point vibrational energy	0.28348087	Eh


Total enthalpy	-1486.43027928	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03028772	Eh
Rotational entropy	0.01549632	Eh
Translational entropy	0.02013617	Eh
Final entropy	0.0659202	Eh
Final Gibbs free energy	-1486.49619948	Eh

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