S_41_P_1_41_O_P_1_41_O_hess_orca

Title:	S_41_P_1_41_O_P_1_41_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487696
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20OP2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
S_41_P_1_41_O_P_1_41_O_hess_orca
O	0.014495	0.254557	-2.854936
S	-0.126473	-0.037372	-1.391200
P	1.112392	1.461665	-0.217412
C	2.474537	1.526150	-1.418498
C	3.755498	1.033437	-1.173478
C	4.762303	1.206117	-2.109959
C	4.501186	1.863913	-3.302946
C	3.230882	2.361291	-3.551576
C	2.224380	2.204144	-2.613027
C	1.702980	0.307417	1.069149
C	1.743566	0.793529	2.372714
C	2.164378	-0.017778	3.417158
C	2.532820	-1.329361	3.168895
C	2.488386	-1.828075	1.872679
C	2.078165	-1.016104	0.829262
P	-2.021433	0.902951	-0.719969
C	-3.142573	-0.413379	-1.316327
C	-3.150374	-0.710888	-2.680764
C	-4.051238	-1.633272	-3.188679
C	-4.967995	-2.253116	-2.352111
C	-4.978166	-1.947918	-0.999645
C	-4.070687	-1.035399	-0.483024
C	-1.785795	0.467745	1.038203
C	-1.877793	1.493595	1.976415
C	-1.681863	1.233701	3.324976
C	-1.373113	-0.051025	3.743983
C	-1.260982	-1.077220	2.815628
C	-1.470573	-0.822325	1.471472
H	3.976675	0.520514	-0.247052
H	5.754134	0.824552	-1.905654
H	5.288081	1.995313	-4.034087
H	3.021489	2.878501	-4.478371
H	1.242858	2.613056	-2.811942
H	1.436397	1.812226	2.573279
H	2.194612	0.374783	4.424970
H	2.856095	-1.965853	3.982336
H	2.776480	-2.852382	1.675198
H	2.052525	-1.414649	-0.177057
H	-2.446296	-0.230902	-3.348880
H	-4.038161	-1.864957	-4.245517
H	-5.674494	-2.967412	-2.753862
H	-5.693466	-2.422257	-0.340343
H	-4.090929	-0.810190	0.575461
H	-2.106585	2.499690	1.647625
H	-1.767467	2.035789	4.046226
H	-1.212471	-0.254157	4.794714
H	-1.002895	-2.076474	3.139141
H	-1.393490	-1.632173	0.756733

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	S2	1.499206
S2	P16	2.219376
S2	P3	2.271492
P3	C4	1.817197
P3	C10	1.826560
C4	C9	1.396121
C4	C5	1.394153
C5	C6	1.385811
C5	H29	1.081792
C6	H30	1.082156
C6	C7	1.387118
C7	C8	1.386677
C7	H31	1.082145
C8	C9	1.385141
C8	H32	1.081804
C9	H33	1.081740
C10	C15	1.396430
C10	C11	1.391845
C11	C12	1.387863
C11	H34	1.082739
C12	H35	1.081990
C12	C13	1.384787
C13	C14	1.389556
C13	H36	1.082273
C14	C15	1.384304
C14	H37	1.082221
C15	H38	1.082670
P16	C23	1.826499
P16	C17	1.829022
C17	C18	1.396517
C17	C22	1.393807
C18	H39	1.082816
C18	C19	1.385758
C19	H40	1.082015
C19	C20	1.387262
C20	C21	1.386511
C20	H41	1.082018
C21	H42	1.082280
C21	C22	1.386761
C22	H43	1.082367
C23	C24	1.393224
C23	C28	1.396914
C24	H44	1.082902
C24	C25	1.387282
C25	C26	1.386151
C25	H45	1.082070
C26	H46	1.082176
C26	C27	1.388342
C27	H47	1.081563
C27	C28	1.384072
C28	H48	1.082888

Total SCF energy

	Value	Units
Total Energy	-2079.25290656	Eh
Nuclear Repulsion	3067.79057651	Eh
Electronic Energy	-5147.04348307	Eh
One Electron Energy	-8955.68432703	Eh
Two Electron Energy	3808.64084396	Eh
Potential Energy	-4148.97145061	Eh
Kinetic Energy	2069.71854406	Eh
Virial Ratio	2.00460660

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23916	-3.09099	0.14817
y	-8.00186	7.27547	-0.72639
z	7.67890	-5.88302	1.79588
μ [Debye]			4.93840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2079.25290656	Eh
Dispersion correction	-0.04602362	Eh
Final Single Point Energy	-2079.23538963	Eh
Nuclear Repulsion	3067.79057651	Eh
Zero point vibrational energy	0.38377221	Eh


Total enthalpy	-2078.82597229	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03904543	Eh
Rotational entropy	0.01713784	Eh
Translational entropy	0.02089841	Eh
Final entropy	0.07708168	Eh
Final Gibbs free energy	-2078.90305397	Eh

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