Se_39_P_1_39_F_P_1_39_F_hess_orca

Title:	Se_39_P_1_39_F_P_1_39_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488149
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2P2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
Se_39_P_1_39_F_P_1_39_F_hess_orca
C	2.137521	1.578306	-1.761027
C	2.659976	0.400965	-0.947433
P	1.405863	-0.947334	-0.787295
C	2.410411	-2.318942	-0.046356
C	3.353622	-1.996245	1.101837
Se	0.201580	-0.340679	1.105825
F	0.935777	1.365594	1.192489
F	-0.555658	-2.015897	0.833353
P	-1.457026	0.787771	-0.066246
C	-2.206672	1.682119	1.379387
C	-3.267418	2.666729	0.894272
C	-2.736089	-0.514400	-0.358679
C	-2.478693	-1.326902	-1.620354
H	2.927924	2.312729	-1.918280
H	1.778073	1.260705	-2.739857
H	1.318166	2.076772	-1.248580
H	3.037269	0.733499	0.018514
H	3.500284	-0.070298	-1.469810
H	1.699560	-3.096628	0.234665
H	2.973026	-2.725785	-0.893331
H	4.105748	-1.259715	0.821651
H	2.819961	-1.610191	1.970684
H	3.883164	-2.894245	1.422443
H	-2.633315	0.983168	2.102304
H	-1.401054	2.223075	1.876217
H	-2.854263	3.377614	0.178652
H	-3.668631	3.236039	1.732631
H	-4.108181	2.163448	0.416034
H	-3.670868	0.046437	-0.465672
H	-2.858124	-1.161519	0.509610
H	-1.580760	-1.932110	-1.523662
H	-3.313841	-1.999955	-1.816669
H	-2.357330	-0.684323	-2.492616

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	H16	1.087388
C1	H14	1.090341
C1	H15	1.090037
C1	C2	1.523491
C2	H18	1.095940
C2	H17	1.089028
C2	P3	1.848338
P3	Se6	2.324270
P3	C4	1.854566
C4	H20	1.095182
C4	H19	1.090448
C4	C5	1.520568
C5	H21	1.089346
C5	H23	1.090691
C5	H22	1.090288
Se6	F7	1.859549
Se6	P9	2.323386
Se6	F8	1.858496
P9	C10	1.857870
P9	C12	1.848559
C10	H24	1.092321
C10	H25	1.090181
C10	C11	1.526426
C11	H26	1.090031
C11	H28	1.090360
C11	H27	1.089923
C12	H29	1.095353
C12	H30	1.089762
C12	C13	1.522575
C13	H33	1.090173
C13	H32	1.090418
C13	H31	1.087157

Total SCF energy

	Value	Units
Total Energy	-3597.92694077	Eh
Nuclear Repulsion	1716.14529230	Eh
Electronic Energy	-5314.07223307	Eh
One Electron Energy	-8412.99765456	Eh
Two Electron Energy	3098.92542148	Eh
Potential Energy	-7189.08915193	Eh
Kinetic Energy	3591.16221117	Eh
Virial Ratio	2.00188372

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.07991	3.07408	-0.00583
y	5.84222	-5.82321	0.01901
z	-16.87892	16.72168	-0.15723
μ [Debye]			0.40284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3597.92694077	Eh
Dispersion correction	-0.02200679	Eh
Final Single Point Energy	-3597.89716728	Eh
Nuclear Repulsion	1716.1452923	Eh
Zero point vibrational energy	0.28175362	Eh


Total enthalpy	-3597.59475312	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03039184	Eh
Rotational entropy	0.01552591	Eh
Translational entropy	0.0204041	Eh
Final entropy	0.06632186	Eh
Final Gibbs free energy	-3597.66107498	Eh

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