C_41_P_1_41_O_P_1_41_O_sp_orca

Title:	C_41_P_1_41_O_P_1_41_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487206
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C25H20OP2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
C_41_P_1_41_O_P_1_41_O_sp_orca
O	0.107658	-2.347328	-0.144714
C	0.053704	-1.150834	-0.071109
P	-0.730481	-0.331639	1.429114
C	-1.468650	1.173692	0.711719
C	-1.266170	2.371989	1.390012
C	-1.774955	3.560631	0.889149
C	-2.483539	3.561770	-0.302119
C	-2.694475	2.371544	-0.986230
C	-2.196196	1.182118	-0.479386
C	-2.158358	-1.434771	1.715153
C	-3.474579	-0.978053	1.690116
C	-4.522396	-1.832577	1.999705
C	-4.272078	-3.154234	2.333286
C	-2.963913	-3.613653	2.372103
C	-1.912634	-2.759934	2.078804
P	0.748370	-0.082726	-1.454075
C	2.246810	-1.030994	-1.893485
C	3.530079	-0.495254	-1.805707
C	4.629532	-1.227646	-2.228729
C	4.464770	-2.504618	-2.741733
C	3.189464	-3.040134	-2.844575
C	2.086809	-2.306896	-2.436609
C	1.382277	1.360255	-0.536951
C	2.115727	1.255008	0.645661
C	2.523215	2.394616	1.320390
C	2.214275	3.650452	0.814434
C	1.499888	3.764653	-0.368004
C	1.083566	2.624204	-1.037569
H	-0.691546	2.375068	2.307582
H	-1.607317	4.486159	1.423675
H	-2.875375	4.489380	-0.698949
H	-3.249516	2.369386	-1.915186
H	-2.375134	0.257531	-1.013763
H	-3.691492	0.049383	1.430939
H	-5.538430	-1.460609	1.976197
H	-5.090650	-3.820869	2.570640
H	-2.757018	-4.641446	2.640130
H	-0.899205	-3.131876	2.137934
H	3.682466	0.499892	-1.409882
H	5.618764	-0.795162	-2.153571
H	5.323713	-3.075775	-3.068617
H	3.048611	-4.032177	-3.253112
H	1.099964	-2.734461	-2.548098
H	2.369788	0.280142	1.042898
H	3.083403	2.302231	2.241575
H	2.533144	4.539339	1.343192
H	1.255254	4.741230	-0.764113
H	0.501790	2.713924	-1.946068

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	1.199969
P3	C10	1.826897
P3	C2	1.880610
P3	C4	1.823615
C4	C5	1.391760
C4	C9	1.395753
C5	H29	1.082653
C5	C6	1.386577
C6	C7	1.386078
C6	H30	1.081861
C7	C8	1.388935
C7	H31	1.082345
C8	C9	1.385607
C8	H32	1.082143
C9	H33	1.082792
C10	C15	1.395951
C10	C11	1.393433
C11	H34	1.081595
C11	C12	1.387075
C12	H35	1.082237
C12	C13	1.385898
C13	C14	1.387036
C13	H36	1.082035
C14	C15	1.385658
C14	H37	1.082129
C15	H38	1.081145
P16	C17	1.826914
P16	C23	1.823499
P16	C2	1.880428
C17	C22	1.395890
C17	C18	1.393378
C18	C19	1.387135
C18	H39	1.081765
C19	H40	1.082253
C19	C20	1.385993
C20	C21	1.386996
C20	H41	1.082061
C21	C22	1.385613
C21	H42	1.082077
C22	H43	1.081251
C23	C28	1.391910
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	1.386458
C28	H48	1.082536

Total SCF energy

	Value	Units
Total Energy	-1719.06229427	Eh
Nuclear Repulsion	2813.81602950	Eh
Electronic Energy	-4532.87832377	Eh
One Electron Energy	-7949.71211281	Eh
Two Electron Energy	3416.83378904	Eh
Potential Energy	-3434.97236160	Eh
Kinetic Energy	1715.91006733	Eh
Virial Ratio	2.00183706
MP2 Energy	-1721.41652406	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25717	0.20276	-0.05441
y	5.41217	-4.09141	1.32076
z	0.34233	-0.26019	0.08214
μ [Debye]			3.36643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1719.06229427	Eh
Dispersion correction	-0.05718851	Eh
Final Single Point Energy	-1721.47371257	Eh
Nuclear Repulsion	2813.8160295	Eh
MP2 Energy	-1721.41652406	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License