P2_OIA_3_Ph3PO_C18H15OP_hess_orca

Title:	P2_OIA_3_Ph3PO_C18H15OP_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488786
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15OP
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

35
P2_OIA_3_Ph3PO_C18H15OP_hess_orca
O	0.313083	0.903692	-2.477649
P	0.139465	0.393368	-1.086203
C	1.692909	-0.155297	-0.329640
C	2.671597	-0.657295	-1.183234
C	3.875780	-1.110551	-0.668504
C	4.112136	-1.059084	0.697846
C	3.145432	-0.547112	1.550501
C	1.939624	-0.092413	1.038093
C	-0.985339	-1.025042	-0.983450
C	-0.857124	-2.039576	-0.040127
C	-1.770546	-3.082942	-0.009941
C	-2.810895	-3.120425	-0.926236
C	-2.934363	-2.117916	-1.877801
C	-2.023186	-1.074546	-1.910344
C	-0.541786	1.634195	0.047483
C	-1.376814	1.318917	1.114410
C	-1.848507	2.320376	1.950269
C	-1.494192	3.640954	1.718891
C	-0.672488	3.961635	0.647538
C	-0.199524	2.963254	-0.188729
H	2.492000	-0.681139	-2.250486
H	4.633976	-1.498423	-1.335802
H	5.054452	-1.410471	1.097371
H	3.333064	-0.492599	2.614694
H	1.198420	0.324732	1.708618
H	-0.035499	-2.026668	0.665215
H	-1.663158	-3.870408	0.724239
H	-3.521371	-3.936396	-0.903890
H	-3.738904	-2.153064	-2.600355
H	-2.109656	-0.301214	-2.662923
H	-1.675829	0.292931	1.289949
H	-2.499815	2.069117	2.776961
H	-1.865286	4.422541	2.368869
H	-0.405164	4.992915	0.458912
H	0.427706	3.213954	-1.034645

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	P2	1.492212
P2	C15	1.813560
P2	C3	1.812901
P2	C9	1.813182
C3	C8	1.391228
C3	C4	1.392284
C4	C5	1.385801
C4	H21	1.082520
C5	H22	1.081939
C5	C6	1.387597
C6	H23	1.082152
C6	C7	1.386958
C7	H24	1.081982
C7	C8	1.386826
C8	H25	1.083050
C9	C14	1.392375
C9	C10	1.391250
C10	C11	1.387034
C10	H26	1.082932
C11	H27	1.081968
C11	C12	1.386841
C12	H28	1.082166
C12	C13	1.387712
C13	H29	1.081945
C13	C14	1.385613
C14	H30	1.082541
C15	C20	1.392601
C15	C16	1.391045
C16	H31	1.082992
C16	C17	1.387110
C17	C18	1.386723
C17	H32	1.082013
C18	H33	1.082155
C18	C19	1.387743
C19	C20	1.385569
C19	H34	1.081934
C20	H35	1.082516

Total SCF energy

	Value	Units
Total Energy	-1109.47892124294822	Eh
Nuclear Repulsion	1585.34000546846119	Eh
Electronic Energy	-2694.81892671140940	Eh
One Electron Energy	-4663.73680664132826	Eh
Two Electron Energy	1968.91787992991863	Eh
Potential Energy	-2212.29403384871966	Eh
Kinetic Energy	1102.81511260577167	Eh
Virial Ratio	2.00604254381447

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.852207137	0.662088507	-0.190118630
y	-2.401574615	1.844068231	-0.557506384
z	6.636873847	-5.106752796	1.530121051
μ [Debye]			4.167486060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.47892124	Eh
Dispersion correction	-0.02856861	Eh
Final Single Point Energy	-1109.45968318	Eh
Nuclear Repulsion	1585.34000547	Eh
Zero point vibrational energy	0.28748629	Eh


Total enthalpy	-1109.15492773	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0236317	Eh
Rotational entropy	0.01610959	Eh
Translational entropy	0.02032079	Eh
Final entropy	0.06006209	Eh
Final Gibbs free energy	-1109.21498982	Eh

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