Se_41_P_1_41_F_P_1_41_F_hess_orca

Title:	Se_41_P_1_41_F_P_1_41_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488185
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2P2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
Se_41_P_1_41_F_P_1_41_F_hess_orca
F	0.467718	-1.084442	1.566786
Se	-0.054127	0.562437	0.928061
F	-0.603866	2.137810	0.099658
P	-1.455083	-0.798075	-0.345834
C	-2.539804	-1.313874	1.027402
C	-3.204341	-0.419357	1.867873
C	-4.017416	-0.889072	2.884729
C	-4.177842	-2.256465	3.072155
C	-3.518048	-3.151288	2.245951
C	-2.695400	-2.680700	1.231634
C	-2.497758	0.356763	-1.294341
C	-1.887500	1.087824	-2.316487
C	-2.644285	1.871151	-3.169034
C	-4.024863	1.921204	-3.032120
C	-4.642230	1.182338	-2.036399
C	-3.885080	0.406036	-1.170656
P	1.584737	0.641000	-0.740638
C	2.781665	1.810855	0.003974
C	4.151090	1.548796	-0.040878
C	5.065563	2.501765	0.383475
C	4.628838	3.727808	0.857997
C	3.269390	4.002092	0.890681
C	2.351188	3.060817	0.456130
C	2.377721	-0.980408	-0.566575
C	2.219402	-1.843664	-1.648178
C	2.779813	-3.113107	-1.626835
C	3.499356	-3.526877	-0.518459
C	3.654714	-2.676259	0.570024
C	3.091297	-1.413852	0.552053
H	-3.095604	0.648899	1.720009
H	-4.526875	-0.188599	3.533235
H	-4.815293	-2.621605	3.866625
H	-3.635369	-4.216450	2.394146
H	-2.167731	-3.380792	0.596194
H	-0.814224	1.043660	-2.452304
H	-2.154820	2.441528	-3.947241
H	-4.616484	2.527478	-3.705511
H	-5.718755	1.205735	-1.929144
H	-4.389574	-0.169034	-0.406642
H	4.516514	0.601146	-0.413189
H	6.123720	2.279484	0.341477
H	5.342767	4.468822	1.192232
H	2.917127	4.960386	1.249086
H	1.298530	3.306368	0.466436
H	1.653228	-1.520952	-2.513430
H	2.652630	-3.774363	-2.473524
H	3.939642	-4.515290	-0.497287
H	4.206585	-3.006282	1.440076
H	3.209136	-0.761695	1.406610

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.841875
Se2	P17	2.340214
Se2	F3	1.862865
Se2	P4	2.331626
P4	C11	1.822220
P4	C5	1.824403
C5	C6	1.395766
C5	C10	1.390732
C6	C7	1.384095
C6	H30	1.083909
C7	C8	1.389471
C7	H31	1.082022
C8	C9	1.385153
C8	H32	1.082060
C9	H33	1.081802
C9	C10	1.388179
C10	H34	1.082750
C11	C12	1.397014
C11	C16	1.393696
C12	C13	1.383171
C12	H35	1.082736
C13	H36	1.081902
C13	C14	1.388253
C14	H37	1.082146
C14	C15	1.385108
C15	C16	1.387599
C15	H38	1.082108
C16	H39	1.081174
P17	C18	1.831842
P17	C24	1.813308
C18	C23	1.397197
C18	C19	1.394995
C19	H40	1.081754
C19	C20	1.387259
C20	H41	1.082067
C20	C21	1.385309
C21	C22	1.387227
C21	H42	1.081901
C22	C23	1.384893
C22	H43	1.082068
C23	H44	1.080967
C24	C25	1.392889
C24	C29	1.395848
C25	H45	1.083216
C25	C26	1.387805
C26	H46	1.081812
C26	C27	1.384718
C27	H47	1.082248
C27	C28	1.390138
C28	H48	1.081881
C28	C29	1.382546
C29	H49	1.081417

Total SCF energy

	Value	Units
Total Energy	-4206.24126606	Eh
Nuclear Repulsion	3815.94056463	Eh
Electronic Energy	-8022.18183069	Eh
One Electron Energy	-13421.04473244	Eh
Two Electron Energy	5398.86290175	Eh
Potential Energy	-8401.11011261	Eh
Kinetic Energy	4194.86884655	Eh
Virial Ratio	2.00271103

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.50973	-0.53719	-0.02745
y	-7.74211	7.23094	-0.51117
z	-10.78665	10.81880	0.03215
μ [Debye]			1.30374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4206.24126606	Eh
Dispersion correction	-0.04354421	Eh
Final Single Point Energy	-4206.21134838	Eh
Nuclear Repulsion	3815.94056463	Eh
Zero point vibrational energy	0.38443371	Eh


Total enthalpy	-4205.7993553	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04299192	Eh
Rotational entropy	0.01734241	Eh
Translational entropy	0.02111429	Eh
Final entropy	0.08144861	Eh
Final Gibbs free energy	-4205.88080391	Eh

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