Se_41_P_1_41_F_1_P_1_41_F_1_hess_orca

Title:	Se_41_P_1_41_F_1_P_1_41_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488182
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FP2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Se_41_P_1_41_F_1_P_1_41_F_1_hess_orca
F	0.187750	2.696390	-1.281670
Se	-0.035511	1.014840	-0.939139
P	1.410582	0.901637	0.954474
C	1.738720	-0.876967	0.792430
C	1.694982	-1.586793	1.991971
C	1.957258	-2.948584	2.009575
C	2.233388	-3.616230	0.828182
C	2.261900	-2.921560	-0.375381
C	2.024538	-1.558689	-0.395361
C	2.804495	1.764692	0.197788
C	3.923758	1.146999	-0.363581
C	4.969216	1.918010	-0.840733
C	4.906935	3.303438	-0.767709
C	3.805501	3.924296	-0.196601
C	2.761945	3.160128	0.294538
P	-1.991714	1.270138	0.304273
C	-1.827475	-0.383959	1.042695
C	-1.778075	-0.439064	2.435585
C	-1.656655	-1.661369	3.079254
C	-1.554173	-2.827420	2.336643
C	-1.581908	-2.780301	0.948540
C	-1.728850	-1.566681	0.300647
C	-3.205051	1.089795	-1.029474
C	-3.246760	2.102819	-1.991648
C	-4.212925	2.081271	-2.981569
C	-5.166092	1.072026	-2.999628
C	-5.150115	0.084207	-2.026919
C	-4.172016	0.085562	-1.044423
H	1.462587	-1.074882	2.917515
H	1.940277	-3.486587	2.947592
H	2.431489	-4.679604	0.841165
H	2.480646	-3.442364	-1.297789
H	2.078189	-1.034728	-1.342446
H	3.997169	0.069295	-0.407828
H	5.838929	1.436583	-1.266455
H	5.727524	3.899798	-1.143134
H	3.765098	5.002196	-0.122648
H	1.920817	3.650534	0.769412
H	-1.849240	0.471470	3.017492
H	-1.644559	-1.701240	4.160007
H	-1.454943	-3.780058	2.839431
H	-1.496711	-3.691064	0.372134
H	-1.794978	-1.548990	-0.781409
H	-2.532986	2.918732	-1.969490
H	-4.232462	2.861247	-3.730162
H	-5.928779	1.063272	-3.766335
H	-5.902116	-0.692919	-2.030122
H	-4.179696	-0.689323	-0.289688

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	Se2	1.730544
Se2	P16	2.331948
Se2	P3	2.385324
P3	C10	1.805666
P3	C4	1.815865
C4	C9	1.399030
C4	C5	1.394512
C5	H29	1.082909
C5	C6	1.386929
C6	C7	1.384806
C6	H30	1.081486
C7	H31	1.081747
C7	C8	1.389944
C8	H32	1.081630
C8	C9	1.383531
C9	H33	1.083690
C10	C15	1.399433
C10	C11	1.396220
C11	H34	1.081107
C11	C12	1.383877
C12	H35	1.081393
C12	C13	1.388748
C13	C14	1.387367
C13	H36	1.081645
C14	C15	1.383539
C14	H37	1.081189
C15	H38	1.083282
P16	C23	1.812068
P16	C17	1.818867
C17	C18	1.394855
C17	C22	1.399712
C18	C19	1.386752
C18	H39	1.082937
C19	H40	1.081556
C19	C20	1.386235
C20	H41	1.081740
C20	C21	1.389179
C21	C22	1.383557
C21	H42	1.081199
C22	H43	1.084219
C23	C28	1.394177
C23	C24	1.397761
C24	H44	1.084287
C24	C25	1.383431
C25	H45	1.081266
C25	C26	1.388319
C26	C27	1.386436
C26	H46	1.081484
C27	C28	1.386354
C27	H47	1.081407
C28	H48	1.081726

Total SCF energy

	Value	Units
Total Energy	-4106.34764136	Eh
Nuclear Repulsion	3589.42758208	Eh
Electronic Energy	-7695.77522344	Eh
One Electron Energy	-12797.41801436	Eh
Two Electron Energy	5101.64279091	Eh
Potential Energy	-8201.85710966	Eh
Kinetic Energy	4095.50946830	Eh
Virial Ratio	2.00264636

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.53165	-1.40180	0.12985
y	-21.22927	19.98844	-1.24082
z	10.01067	-10.02398	-0.01331
μ [Debye]			3.17132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4106.34764136	Eh
Dispersion correction	-0.0450296	Eh
Final Single Point Energy	-4106.32674218	Eh
Nuclear Repulsion	3589.42758208	Eh
Zero point vibrational energy	0.38231102	Eh


Total enthalpy	-4105.91794219	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04135526	Eh
Rotational entropy	0.01720819	Eh
Translational entropy	0.02105797	Eh
Final entropy	0.07962142	Eh
Final Gibbs free energy	-4105.99756361	Eh

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