C_41_P_1_41_O_P_1_41_O_opt_orca

Title:	C_41_P_1_41_O_P_1_41_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487205
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20OP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
C_41_P_1_41_O_P_1_41_O_opt_orca
O	0.113919	-2.480470	-0.153088
C	0.059966	-1.283977	-0.079483
P	-0.724219	-0.464781	1.420740
C	-1.462389	1.040550	0.703345
C	-1.259908	2.238846	1.381638
C	-1.768693	3.427489	0.880775
C	-2.477277	3.428627	-0.310493
C	-2.688213	2.238402	-0.994604
C	-2.189934	1.048976	-0.487760
C	-2.152096	-1.567914	1.706779
C	-3.468317	-1.111195	1.681742
C	-4.516134	-1.965719	1.991331
C	-4.265816	-3.287377	2.324912
C	-2.957651	-3.746795	2.363729
C	-1.906372	-2.893076	2.070430
P	0.754632	-0.215868	-1.462449
C	2.253071	-1.164137	-1.901859
C	3.536340	-0.628397	-1.814081
C	4.635794	-1.360788	-2.237103
C	4.471032	-2.637761	-2.750108
C	3.195726	-3.173277	-2.852949
C	2.093071	-2.440038	-2.444983
C	1.388539	1.227112	-0.545325
C	2.121989	1.121866	0.637287
C	2.529477	2.261474	1.312016
C	2.220537	3.517310	0.806060
C	1.506149	3.631510	-0.376378
C	1.089827	2.491062	-1.045943
H	-0.685284	2.241925	2.299208
H	-1.601055	4.353017	1.415301
H	-2.869113	4.356238	-0.707323
H	-3.243254	2.236243	-1.923560
H	-2.368872	0.124389	-1.022137
H	-3.685230	-0.083760	1.422565
H	-5.532169	-1.593751	1.967823
H	-5.084389	-3.954011	2.562266
H	-2.750756	-4.774588	2.631756
H	-0.892943	-3.265019	2.129560
H	3.688728	0.366750	-1.418256
H	5.625026	-0.928304	-2.161945
H	5.329975	-3.208917	-3.076991
H	3.054873	-4.165319	-3.261486
H	1.106226	-2.867603	-2.556472
H	2.376050	0.147000	1.034524
H	3.089665	2.169089	2.233201
H	2.539406	4.406197	1.334818
H	1.261516	4.608088	-0.772487
H	0.508052	2.580782	-1.954442

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	C2	1.199968
P3	C10	1.826897
P3	C2	1.880611
P3	C4	1.823615
C4	C5	1.391759
C4	C9	1.395752
C5	H29	1.082653
C5	C6	1.386578
C6	C7	1.386078
C6	H30	1.081861
C7	C8	1.388934
C7	H31	1.082345
C8	C9	1.385607
C8	H32	1.082143
C9	H33	1.082792
C10	C15	1.395950
C10	C11	1.393433
C11	H34	1.081594
C11	C12	1.387075
C12	H35	1.082238
C12	C13	1.385899
C13	C14	1.387035
C13	H36	1.082035
C14	C15	1.385658
C14	H37	1.082129
C15	H38	1.081146
P16	C17	1.826914
P16	C23	1.823498
P16	C2	1.880429
C17	C22	1.395889
C17	C18	1.393378
C18	C19	1.387135
C18	H39	1.081766
C19	H40	1.082253
C19	C20	1.385994
C20	C21	1.386996
C20	H41	1.082060
C21	C22	1.385613
C21	H42	1.082076
C22	H43	1.081251
C23	C28	1.391911
C23	C24	1.395563
C24	H44	1.082916
C24	C25	1.385645
C25	H45	1.082094
C25	C26	1.388726
C26	C27	1.386200
C26	H46	1.082304
C27	H47	1.081874
C27	C28	1.386457
C28	H48	1.082535

Total SCF energy

	Value	Units
Total Energy	-1719.55227963	Eh
Nuclear Repulsion	2812.16021903	Eh
Electronic Energy	-4531.71249866	Eh
One Electron Energy	-7946.31893104	Eh
Two Electron Energy	3414.60643238	Eh
Potential Energy	-3429.85224750	Eh
Kinetic Energy	1710.29996787	Eh
Virial Ratio	2.00540976

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25717	0.20449	-0.05268
y	5.41217	-4.11341	1.29875
z	0.34233	-0.26145	0.08087
μ [Debye]			3.31027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1719.55227963	Eh
Dispersion correction	-0.04488261	Eh
Final Single Point Energy	-1719.53409794	Eh
Nuclear Repulsion	2812.16021903	Eh

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