C_40_R_1_40_R_1_40_hess_orca

Title:	C_40_R_1_40_R_1_40_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487195
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16P2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

37
C_40_R_1_40_R_1_40_hess_orca
C	3.409062	0.069083	-0.959072
P	1.831402	0.450016	-1.554619
C	0.422712	0.270222	-0.843029
P	-1.050250	0.153732	-0.199857
C	-1.810236	1.545856	0.514064
C	-2.684186	1.368455	1.601768
C	-3.251903	2.480138	2.189607
C	-2.960825	3.750412	1.701719
C	-2.092832	3.924550	0.626165
C	-1.505200	2.829342	0.030966
C	-1.899158	-1.362581	-0.200371
C	-3.305858	-1.356067	-0.215404
C	-3.977374	-2.560397	-0.265487
C	-3.264093	-3.754454	-0.298278
C	-1.870541	-3.758798	-0.290269
C	-1.178865	-2.568026	-0.248457
C	4.498996	0.346539	-1.803599
C	5.774227	0.072121	-1.354371
C	5.959057	-0.469450	-0.086478
C	4.874045	-0.744326	0.747716
C	3.593124	-0.477203	0.322202
H	1.855856	0.991827	-2.844367
H	-2.896725	0.383943	1.998175
H	-3.917141	2.360833	3.033225
H	-3.414713	4.616475	2.164750
H	-1.883172	4.917567	0.254107
H	-0.837917	2.962585	-0.810279
H	-3.865453	-0.429515	-0.216136
H	-5.058061	-2.571824	-0.288138
H	-3.799501	-4.693910	-0.333534
H	-1.331536	-4.695446	-0.312698
H	-0.096799	-2.569452	-0.234912
H	4.358698	0.767159	-2.792496
H	6.624524	0.278431	-1.988893
H	6.961908	-0.681611	0.259723
H	5.039959	-1.164443	1.729708
H	2.748571	-0.681684	0.967248

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	C21	1.404981
C1	P2	1.728814
C1	C17	1.406472
P2	C3	1.588425
P2	H22	1.399145
C3	P4	1.611477
P4	C11	1.737772
P4	C5	1.739331
C5	C6	1.406542
C5	C10	1.404908
C6	C7	1.379745
C6	H23	1.082393
C7	C8	1.391531
C7	H24	1.080956
C8	H25	1.081886
C8	C9	1.393037
C9	H26	1.080957
C9	C10	1.378062
C10	H27	1.081995
C11	C12	1.406795
C11	C16	1.405074
C12	C13	1.379802
C12	H28	1.082426
C13	C14	1.391265
C13	H29	1.080985
C14	C15	1.393582
C14	H30	1.081888
C15	H31	1.080897
C15	C16	1.377716
C16	H32	1.082152
C17	C18	1.379611
C17	H33	1.083754
C18	H34	1.080827
C18	C19	1.391048
C19	H35	1.081932
C19	C20	1.395954
C20	H36	1.080895
C20	C21	1.375927
C21	H37	1.082205

Total SCF energy

	Value	Units
Total Energy	-1413.24651218	Eh
Nuclear Repulsion	1689.56801444	Eh
Electronic Energy	-3102.81452661	Eh
One Electron Energy	-5248.58505637	Eh
Two Electron Energy	2145.77052975	Eh
Potential Energy	-2819.54906100	Eh
Kinetic Energy	1406.30254882	Eh
Virial Ratio	2.00493774

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64704	1.44635	0.79931
y	-1.32926	1.48113	0.15187
z	3.83126	-4.33363	-0.50236
μ [Debye]			2.43048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.24651218	Eh
Dispersion correction	-0.02832073	Eh
Final Single Point Energy	-1413.22881408	Eh
Nuclear Repulsion	1689.56801444	Eh
Zero point vibrational energy	0.29915931	Eh


Total enthalpy	-1412.9102739	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02766326	Eh
Rotational entropy	0.01675622	Eh
Translational entropy	0.02045654	Eh
Final entropy	0.06487602	Eh
Final Gibbs free energy	-1412.97514992	Eh

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