Se_41_P_1_41_O_P_1_41_O_hess_orca

Title:	Se_41_P_1_41_O_P_1_41_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488188
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20OP2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
Se_41_P_1_41_O_P_1_41_O_hess_orca
O	0.033970	-2.892125	-1.215509
Se	-0.089602	-1.502293	-0.359269
P	1.518593	-0.001475	-1.270816
C	1.718810	1.055444	0.208695
C	1.706891	2.431748	-0.000941
C	1.859444	3.310691	1.061843
C	2.010192	2.821965	2.348838
C	2.012994	1.450653	2.572530
C	1.871886	0.573371	1.510914
C	2.939141	-1.142930	-1.170844
C	4.072532	-0.893083	-0.396970
C	5.158537	-1.753064	-0.447202
C	5.124432	-2.876035	-1.260315
C	4.004424	-3.126194	-2.038737
C	2.922931	-2.260721	-2.008400
P	-1.843572	-0.399379	-1.455939
C	-1.748730	1.184049	-0.550782
C	-1.699976	1.291034	0.841234
C	-1.590408	2.531259	1.445253
C	-1.539712	3.681984	0.669177
C	-1.584214	3.588919	-0.712206
C	-1.678243	2.344288	-1.319198
C	-3.202792	-1.293164	-0.616632
C	-3.277085	-2.677771	-0.792205
C	-4.328461	-3.395288	-0.245748
C	-5.332292	-2.744284	0.456765
C	-5.278472	-1.367618	0.611520
C	-4.220043	-0.644777	0.081262
H	1.575814	2.818373	-1.003741
H	1.852992	4.377528	0.881791
H	2.127159	3.505909	3.179397
H	2.132154	1.064412	3.576389
H	1.896390	-0.493207	1.697596
H	4.119159	-0.021379	0.242022
H	6.033285	-1.543090	0.154440
H	5.971137	-3.549091	-1.292466
H	3.971086	-3.998393	-2.677924
H	2.061392	-2.466533	-2.628589
H	-1.755244	0.402161	1.457879
H	-1.539550	2.601902	2.523381
H	-1.459032	4.650732	1.144658
H	-1.542975	4.482865	-1.320550
H	-1.703010	2.270968	-2.399561
H	-2.506612	-3.201148	-1.345158
H	-4.363864	-4.468939	-0.375089
H	-6.155621	-3.307167	0.876427
H	-6.061993	-0.850145	1.149605
H	-4.194043	0.428941	0.213373

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Se2	1.637086
Se2	P16	2.344252
Se2	P3	2.381106
P3	C4	1.829240
P3	C10	1.825067
C4	C5	1.392229
C4	C9	1.396997
C5	C6	1.387560
C5	H29	1.082713
C6	C7	1.384895
C6	H30	1.081943
C7	C8	1.389440
C7	H31	1.082261
C8	H32	1.082180
C8	C9	1.384400
C9	H33	1.083069
C10	C11	1.394948
C10	C15	1.396861
C11	H34	1.081828
C11	C12	1.386181
C12	C13	1.386860
C12	H35	1.082241
C13	C14	1.386700
C13	H36	1.082103
C14	H37	1.081851
C14	C15	1.385493
C15	H38	1.081315
P16	C23	1.830510
P16	C17	1.826348
C17	C22	1.393408
C17	C18	1.396972
C18	H39	1.083236
C18	C19	1.383836
C19	C20	1.388896
C19	H40	1.081636
C20	H41	1.082157
C20	C21	1.385229
C21	C22	1.387943
C21	H42	1.082092
C22	H43	1.083131
C23	C24	1.397670
C23	C28	1.393650
C24	C25	1.385221
C24	H44	1.083194
C25	C26	1.387446
C25	H45	1.081993
C26	C27	1.386382
C26	H46	1.082046
C27	C28	1.387063
C27	H47	1.082229
C28	H48	1.082127

Total SCF energy

	Value	Units
Total Energy	-4081.96521159	Eh
Nuclear Repulsion	3557.78309798	Eh
Electronic Energy	-7639.74830957	Eh
One Electron Energy	-12728.74486909	Eh
Two Electron Energy	5088.99655952	Eh
Potential Energy	-8153.25131787	Eh
Kinetic Energy	4071.28610628	Eh
Virial Ratio	2.00262303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88890	-1.91082	-0.02191
y	20.46095	-18.74011	1.72085
z	11.72144	-10.28741	1.43403
μ [Debye]			5.69399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4081.96521159	Eh
Dispersion correction	-0.04581382	Eh
Final Single Point Energy	-4081.94518758	Eh
Nuclear Repulsion	3557.78309798	Eh
Zero point vibrational energy	0.38255424	Eh


Total enthalpy	-4081.53651712	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04023375	Eh
Rotational entropy	0.01719995	Eh
Translational entropy	0.02104887	Eh
Final entropy	0.07848256	Eh
Final Gibbs free energy	-4081.61499968	Eh

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