C_39_P_1_39_O_P_1_39_O_hess_orca

Title:	C_39_P_1_39_O_P_1_39_O_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487168
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20OP2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
C_39_P_1_39_O_P_1_39_O_hess_orca
C	-2.645311	-1.099346	2.529986
C	-2.837906	-0.553400	1.119595
P	-1.472398	0.600014	0.644438
C	-2.055255	1.314478	-0.973003
C	-2.568460	0.334403	-2.017210
C	-0.208546	-0.621214	0.013618
P	1.139411	0.063099	-1.077105
C	2.446600	-1.217911	-0.806183
C	3.794677	-0.757722	-1.347970
C	1.717737	1.489706	-0.031482
C	2.182428	1.170167	1.380512
O	-0.257923	-1.794355	0.290332
H	-2.566542	-0.295293	3.261910
H	-1.743243	-1.704946	2.597212
H	-3.487000	-1.730279	2.817101
H	-2.922760	-1.371977	0.403432
H	-3.765788	0.022848	1.065220
H	-2.828570	2.043761	-0.717952
H	-1.227199	1.900300	-1.380028
H	-1.791451	-0.366027	-2.322105
H	-2.899314	0.865361	-2.910962
H	-3.416480	-0.242591	-1.649880
H	2.116802	-2.115757	-1.330910
H	2.520855	-1.488401	0.248222
H	4.175203	0.109121	-0.806000
H	3.734544	-0.486269	-2.402497
H	4.538390	-1.549027	-1.252546
H	2.514343	1.980349	-0.596321
H	0.898933	2.213012	-0.003309
H	3.025208	0.478822	1.386309
H	2.506636	2.078139	1.891049
H	1.382676	0.730837	1.976526

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	1.090146
C1	H15	1.090391
C1	H14	1.088576
C1	C2	1.524583
C2	H16	1.090944
C2	H17	1.093610
C2	P3	1.849527
P3	C6	1.867258
P3	C4	1.861799
C4	H18	1.093124
C4	C5	1.521281
C4	H19	1.092947
C5	H22	1.089491
C5	H21	1.090951
C5	H20	1.089636
C6	P7	1.864122
C6	O12	1.206345
P7	C8	1.850170
P7	C10	1.860913
C8	H24	1.091077
C8	H23	1.090978
C8	C9	1.524014
C9	H25	1.090848
C9	H27	1.090128
C9	H26	1.090564
C10	C11	1.520451
C10	H28	1.092865
C10	H29	1.092889
C11	H31	1.090950
C11	H32	1.089884
C11	H30	1.090078

Total SCF energy

	Value	Units
Total Energy	-1111.23041082	Eh
Nuclear Repulsion	991.10941394	Eh
Electronic Energy	-2102.33982475	Eh
One Electron Energy	-3495.83931786	Eh
Two Electron Energy	1393.49949311	Eh
Potential Energy	-2217.86075314	Eh
Kinetic Energy	1106.63034233	Eh
Virial Ratio	2.00415682

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.31021	-2.24840	0.06181
y	0.91219	-0.33326	0.57893
z	1.47789	-1.61521	-0.13732
μ [Debye]			1.52049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.23041082	Eh
Dispersion correction	-0.02107794	Eh
Final Single Point Energy	-1111.21165966	Eh
Nuclear Repulsion	991.10941394	Eh
Zero point vibrational energy	0.28526483	Eh


Total enthalpy	-1110.90839192	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02554362	Eh
Rotational entropy	0.01513919	Eh
Translational entropy	0.01989621	Eh
Final entropy	0.06057901	Eh
Final Gibbs free energy	-1110.96897093	Eh

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