P2_OIA_3_Ph3PO_C18H15OP_opt_orca

Title:	P2_OIA_3_Ph3PO_C18H15OP_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488787
Program:	Orca 6.0.1 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H15OP
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

35
P2_OIA_3_Ph3PO_C18H15OP_opt_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	-2.039575	-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	1.391249
C10	C11	1.387035
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	-1109.47884552573692	Eh
Nuclear Repulsion	1585.63781703248719	Eh
Electronic Energy	-2695.11666255822456	Eh
One Electron Energy	-4664.31537226559431	Eh
Two Electron Energy	1969.19870970736997	Eh
Potential Energy	-2212.30523558935511	Eh
Kinetic Energy	1102.82639006361842	Eh
Virial Ratio	2.00603218740688

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.852207131	0.662081354	-0.190125777
y	-2.401574594	1.844037713	-0.557536881
z	6.636873867	-5.106701965	1.530171902
μ [Debye]			4.167635150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.47884553	Eh
Dispersion correction	-0.02856861	Eh
Final Single Point Energy	-1109.45968496	Eh
Nuclear Repulsion	1585.63781703	Eh

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