Se_39_P_1_39_F_1_P_1_39_F_1_hess_orca

Title:	Se_39_P_1_39_F_1_P_1_39_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488146
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
Se_39_P_1_39_F_1_P_1_39_F_1_hess_orca
C	-2.924425	-1.300469	1.745651
C	-1.778105	-1.128903	0.745607
P	-1.330338	0.668815	0.697337
C	-2.779183	1.444859	-0.148230
C	-3.454112	0.707078	-1.293011
Se	0.107057	0.624589	-1.141950
F	0.738472	2.217462	-0.862482
P	1.661570	-0.876035	-0.407349
C	2.852243	-0.791140	-1.816892
C	3.565716	0.523935	-2.093314
C	2.521572	0.007413	0.973251
C	1.858435	-0.192607	2.329003
H	-3.841324	-0.813871	1.414400
H	-3.146450	-2.360044	1.861924
H	-2.670351	-0.910895	2.731533
H	-2.060340	-1.530633	-0.228589
H	-0.901944	-1.682886	1.086259
H	-2.469794	2.451042	-0.442748
H	-3.489388	1.608640	0.670596
H	-2.788342	0.548465	-2.142027
H	-4.298344	1.290113	-1.658715
H	-3.845703	-0.261884	-0.986729
H	2.327915	-1.157825	-2.702410
H	3.577438	-1.576537	-1.575705
H	4.281666	0.387503	-2.902526
H	2.879820	1.312656	-2.400597
H	4.122594	0.881458	-1.228987
H	2.668530	1.063483	0.745405
H	3.518303	-0.446516	0.971107
H	0.894911	0.311159	2.391642
H	2.489241	0.229339	3.110054
H	1.712659	-1.247565	2.558294

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H13	1.089591
C1	H15	1.090085
C1	H14	1.088813
C1	C2	1.530873
C2	H17	1.091146
C2	H16	1.090918
C2	P3	1.853272
P3	C4	1.848345
P3	Se6	2.334746
C4	H18	1.093100
C4	H19	1.096217
C4	C5	1.519991
C5	H20	1.090521
C5	H21	1.089218
C5	H22	1.089054
Se6	F7	1.736097
Se6	P8	2.282109
P8	C11	1.850984
P8	C9	1.847084
C9	H24	1.095868
C9	H23	1.092483
C9	C10	1.521471
C10	H27	1.088576
C10	H25	1.089046
C10	H26	1.089476
C11	H28	1.090318
C11	C12	1.522440
C11	H29	1.095230
C12	H32	1.089386
C12	H31	1.089034
C12	H30	1.089074

Total SCF energy

	Value	Units
Total Energy	-3498.01267900	Eh
Nuclear Repulsion	1499.06089814	Eh
Electronic Energy	-4997.07357714	Eh
One Electron Energy	-7815.57210670	Eh
Two Electron Energy	2818.49852956	Eh
Potential Energy	-6989.84520827	Eh
Kinetic Energy	3491.83252927	Eh
Virial Ratio	2.00176989

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.68303	3.62555	-0.05748
y	-11.63311	10.83247	-0.80064
z	15.37972	-15.26702	0.11270
μ [Debye]			2.06032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3498.012679	Eh
Dispersion correction	-0.02151036	Eh
Final Single Point Energy	-3497.99202571	Eh
Nuclear Repulsion	1499.06089814	Eh
Zero point vibrational energy	0.27913633	Eh


Total enthalpy	-3497.69321067	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02921965	Eh
Rotational entropy	0.01540703	Eh
Translational entropy	0.02030987	Eh
Final entropy	0.06493655	Eh
Final Gibbs free energy	-3497.75814722	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License