S_40_R_1_40_R_1_40_hess_orca

Title:	S_40_R_1_40_R_1_40_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487687
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16P2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
S_40_R_1_40_R_1_40_hess_orca
C	3.516508	0.197559	0.065767
P	2.206758	-0.863552	-0.443451
S	0.625517	0.870286	-1.023055
P	-1.101559	0.112858	-0.530889
C	-1.417345	-1.576270	-0.707423
C	-2.283565	-2.225565	0.198949
C	-2.494451	-3.579665	0.063703
C	-1.866112	-4.283999	-0.962440
C	-1.009137	-3.645114	-1.858113
C	-0.768006	-2.295839	-1.732819
C	-2.326839	1.162018	0.073822
C	-3.687136	0.803150	-0.077615
C	-4.657226	1.674861	0.359210
C	-4.292896	2.890687	0.938277
C	-2.952175	3.252382	1.078944
C	-1.963177	2.402692	0.643467
C	4.458716	0.742049	-0.827125
C	5.518220	1.475235	-0.339323
C	5.646326	1.679491	1.033675
C	4.720287	1.149950	1.927790
C	3.659354	0.409026	1.451271
H	2.536856	-0.972210	-1.813920
H	-2.751040	-1.685367	1.012067
H	-3.141136	-4.095916	0.759382
H	-2.046136	-5.346100	-1.065321
H	-0.542743	-4.205671	-2.656131
H	-0.128945	-1.792696	-2.447665
H	-3.973091	-0.122244	-0.560262
H	-5.701487	1.423111	0.238044
H	-5.064443	3.569021	1.278377
H	-2.690163	4.198928	1.530352
H	-0.923176	2.680193	0.755546
H	4.364139	0.577933	-1.893063
H	6.252240	1.885747	-1.018518
H	6.483394	2.252298	1.410273
H	4.841025	1.306328	2.990495
H	2.952344	-0.025696	2.147923

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C17	1.407651
C1	C21	1.408810
C1	P2	1.760882
P2	H22	1.413845
S3	P4	1.949030
P4	C5	1.727437
P4	C11	1.722708
C5	C6	1.411889
C5	C10	1.410978
C6	C7	1.377081
C6	H23	1.082362
C7	H24	1.081058
C7	C8	1.394226
C8	C9	1.394565
C8	H25	1.082151
C9	C10	1.376367
C9	H26	1.081009
C10	H27	1.082847
C11	C12	1.414965
C11	C16	1.412805
C12	C13	1.375417
C12	H28	1.082161
C13	C14	1.395094
C13	H29	1.080990
C14	C15	1.395759
C14	H30	1.082169
C15	H31	1.080911
C15	C16	1.374675
C16	H32	1.082206
C17	C18	1.377701
C17	H33	1.082637
C18	C19	1.394007
C18	H34	1.081023
C19	H35	1.081950
C19	C20	1.391906
C20	H36	1.080913
C20	C21	1.378992
C21	H37	1.083591

Total SCF energy

	Value	Units
Total Energy	-1773.04107901	Eh
Nuclear Repulsion	1893.65391560	Eh
Electronic Energy	-3666.69499461	Eh
One Electron Energy	-6153.19097060	Eh
Two Electron Energy	2486.49597599	Eh
Potential Energy	-3538.98234607	Eh
Kinetic Energy	1765.94126706	Eh
Virial Ratio	2.00402041

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71316	0.11223	-1.60093
y	0.02837	-0.30273	-0.27436
z	3.39981	-3.24389	0.15591
μ [Debye]			4.14753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1773.04107901	Eh
Dispersion correction	-0.02972006	Eh
Final Single Point Energy	-1773.0242575	Eh
Nuclear Repulsion	1893.6539156	Eh
Zero point vibrational energy	0.29538926	Eh


Total enthalpy	-1772.70854955	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02992801	Eh
Rotational entropy	0.01678252	Eh
Translational entropy	0.02054634	Eh
Final entropy	0.06725687	Eh
Final Gibbs free energy	-1772.77580642	Eh

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