Se_41_R_1_41_R_1_41_hess_orca

Title:	Se_41_R_1_41_R_1_41_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488191
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2Se
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
Se_41_R_1_41_R_1_41_hess_orca
P	-1.750836	-0.675171	0.067929
Se	0.172545	-1.448488	0.037316
P	1.646839	0.619247	0.598154
C	2.244999	0.991588	-1.045937
C	2.148126	2.343529	-1.399686
C	2.624012	2.776154	-2.627770
C	3.152296	1.859625	-3.524760
C	3.220199	0.508354	-3.194853
C	2.780965	0.074176	-1.959186
C	2.861181	-0.415490	1.384107
C	4.146169	-0.671291	0.880819
C	5.048490	-1.391665	1.638967
C	4.685394	-1.866237	2.895424
C	3.421065	-1.604505	3.414168
C	2.518728	-0.871632	2.672323
C	-3.091073	-1.659639	0.560231
C	-4.376475	-1.366379	0.053214
C	-5.431647	-2.184016	0.391223
C	-5.223149	-3.283436	1.221242
C	-3.953595	-3.580437	1.716449
C	-2.882018	-2.782717	1.386120
C	-2.082198	0.968428	-0.383156
C	-1.292578	1.590484	-1.368644
C	-1.563517	2.896435	-1.715829
C	-2.590201	3.588661	-1.077871
C	-3.357295	2.982028	-0.085454
C	-3.117786	1.671710	0.266261
H	1.726443	3.062830	-0.706524
H	2.582978	3.826068	-2.883509
H	3.512583	2.194697	-4.488080
H	3.623275	-0.201888	-3.903644
H	2.850880	-0.978489	-1.712395
H	4.450523	-0.280728	-0.079728
H	6.043427	-1.576158	1.258315
H	5.399552	-2.428563	3.481903
H	3.155998	-1.955682	4.401588
H	1.548116	-0.636569	3.094714
H	-4.537813	-0.534608	-0.619693
H	-6.418011	-1.978446	-0.000368
H	-6.058353	-3.920024	1.481997
H	-3.809844	-4.435340	2.362035
H	-1.899404	-3.011409	1.777622
H	-0.509443	1.047288	-1.882044
H	-0.983437	3.375638	-2.491935
H	-2.795531	4.613992	-1.355909
H	-4.138146	3.538769	0.413453
H	-3.702632	1.209601	1.051001

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	Se2	2.073246
P1	C16	1.734293
P1	C22	1.736288
P3	C4	1.788706
P3	C10	1.778491
C4	C5	1.400809
C4	C9	1.401045
C5	C6	1.386298
C5	H28	1.084290
C6	H29	1.081391
C6	C7	1.386975
C7	C8	1.392617
C7	H30	1.081696
C8	H31	1.081341
C8	C9	1.381416
C9	H32	1.083466
C10	C15	1.408844
C10	C11	1.403541
C11	H33	1.080658
C11	C12	1.381271
C12	H34	1.081126
C12	C13	1.391309
C13	C14	1.391448
C13	H35	1.081753
C14	C15	1.379003
C14	H36	1.081011
C15	H37	1.084323
C16	C17	1.412560
C16	C21	1.409646
C17	H38	1.081978
C17	C18	1.377014
C18	C19	1.393243
C18	H39	1.080979
C19	C20	1.394707
C19	H40	1.082037
C20	H41	1.080881
C20	C21	1.376137
C21	H42	1.082176
C22	C27	1.410245
C22	C23	1.407707
C23	H43	1.082563
C23	C24	1.378207
C24	C25	1.392928
C24	H44	1.080957
C25	C26	1.393316
C25	H45	1.082021
C26	C27	1.377680
C26	H46	1.081017
C27	H47	1.082315

Total SCF energy

	Value	Units
Total Energy	-4006.32995111	Eh
Nuclear Repulsion	3198.51135319	Eh
Electronic Energy	-7204.84130430	Eh
One Electron Energy	-11851.48921111	Eh
Two Electron Energy	4646.64790681	Eh
Potential Energy	-8002.46113198	Eh
Kinetic Energy	3996.13118086	Eh
Virial Ratio	2.00255216

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77934	-0.76401	-2.54335
y	17.43641	-17.29474	0.14167
z	-2.08708	2.19864	0.11155
μ [Debye]			6.48091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4006.32995111	Eh
Dispersion correction	-0.04125282	Eh
Final Single Point Energy	-4006.31007732	Eh
Nuclear Repulsion	3198.51135319	Eh
Zero point vibrational energy	0.37972401	Eh


Total enthalpy	-4005.90489946	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03963417	Eh
Rotational entropy	0.01729404	Eh
Translational entropy	0.02099932	Eh
Final entropy	0.07792752	Eh
Final Gibbs free energy	-4005.98282698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License