S_39_P_1_39_O_P_1_39_O_hess_orca

Title:	S_39_P_1_39_O_P_1_39_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487660
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20OP2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_39_P_1_39_O_P_1_39_O_hess_orca
C	-3.110981	-2.013468	0.104390
C	-2.500208	-1.058918	1.117152
P	-1.485190	0.359907	0.494971
C	-2.372160	0.888803	-1.043522
C	-3.676842	1.602338	-0.700120
S	0.048480	-0.901545	-0.491177
P	1.399923	0.817290	-0.651753
C	2.013841	0.833847	1.090736
C	3.236659	1.731488	1.247183
C	2.788014	-0.002463	-1.573894
C	3.465146	-1.208201	-0.936441
O	0.511631	-1.892023	0.550715
H	-3.655393	-2.808210	0.615354
H	-3.817390	-1.514176	-0.558879
H	-2.350443	-2.491921	-0.512369
H	-3.275082	-0.617942	1.750167
H	-1.834485	-1.596044	1.797163
H	-1.701714	1.573187	-1.568625
H	-2.555570	0.046958	-1.713799
H	-4.161950	1.972844	-1.603263
H	-3.506287	2.455833	-0.043625
H	-4.383116	0.937409	-0.201240
H	2.215311	-0.183546	1.430475
H	1.191074	1.210884	1.701351
H	3.032126	2.754868	0.931148
H	4.088190	1.370697	0.669198
H	3.548298	1.766964	2.291280
H	3.520537	0.786412	-1.769357
H	2.379617	-0.262015	-2.554129
H	3.936729	-0.951625	0.011800
H	4.246924	-1.591294	-1.593371
H	2.764013	-2.015938	-0.739319

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H13	1.090451
C1	H15	1.089829
C1	H14	1.090061
C1	C2	1.519834
C2	H17	1.092752
C2	H16	1.093434
C2	P3	1.852143
P3	C4	1.852946
P3	S6	2.217181
C4	H19	1.091611
C4	C5	1.526189
C4	H18	1.092526
C5	H21	1.090196
C5	H22	1.090795
C5	H20	1.090079
S6	O12	1.510329
S6	P7	2.192391
P7	C8	1.847549
P7	C10	1.857185
C8	C9	1.524965
C8	H24	1.091766
C8	H23	1.091376
C9	H27	1.090191
C9	H25	1.090421
C9	H26	1.090570
C10	H28	1.094130
C10	C11	1.522714
C10	H29	1.093168
C11	H32	1.087605
C11	H30	1.089671
C11	H31	1.090639

Total SCF energy

	Value	Units
Total Energy	-1470.93292716	Eh
Nuclear Repulsion	1149.74384672	Eh
Electronic Energy	-2620.67677387	Eh
One Electron Energy	-4311.34353531	Eh
Two Electron Energy	1690.66676143	Eh
Potential Energy	-2936.96681437	Eh
Kinetic Energy	1466.03388722	Eh
Virial Ratio	2.00334170

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.58373	0.23496	-0.34877
y	0.68002	0.02416	0.70418
z	0.23996	-0.71426	-0.47430
μ [Debye]			2.33303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1470.93292716	Eh
Dispersion correction	-0.02186445	Eh
Final Single Point Energy	-1470.91422507	Eh
Nuclear Repulsion	1149.74384672	Eh
Zero point vibrational energy	0.28139037	Eh


Total enthalpy	-1470.6139964	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02714793	Eh
Rotational entropy	0.01530487	Eh
Translational entropy	0.02002762	Eh
Final entropy	0.06248042	Eh
Final Gibbs free energy	-1470.67647682	Eh

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