Phosphamidon_Z_CONF135_gas

Title:	Phosphamidon_Z_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381073
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H19ClNO5P
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Phosphamidon_Z_CONF135_gas
Cl	-0.348854	1.693992	1.256115
P	2.633427	-0.539888	-0.201194
O	1.469941	-0.527830	0.917101
O	-2.825005	-0.712470	1.621785
O	1.976326	0.435482	-1.293201
O	3.762634	0.283158	0.545970
O	3.091166	-1.833949	-0.711527
N	-2.843930	0.198073	-0.448579
C	-4.279804	0.002101	-0.575029
C	-2.149394	0.792576	-1.575841
C	-2.240951	-0.185164	0.699022
C	-5.084322	1.150624	0.013890
C	-1.759224	-0.221373	-2.639433
C	-0.763903	0.080948	0.793932
C	0.167063	-0.856756	0.655627
C	-0.095890	-2.278649	0.294494
C	2.439051	0.403168	-2.638909
C	3.515100	1.534907	1.179808
H	-4.505839	-0.112261	-1.637092
H	-4.556731	-0.933875	-0.091591
H	-2.805113	1.554997	-2.003574
H	-1.263165	1.323130	-1.233856
H	-6.151108	0.982997	-0.136828
H	-4.906367	1.237267	1.084360
H	-4.828130	2.101732	-0.454680
H	-1.047767	-0.945515	-2.243407
H	-2.623360	-0.768767	-3.017119
H	-1.289423	0.278970	-3.486830
H	0.375103	-2.542418	-0.653869
H	0.326886	-2.937783	1.053387
H	-1.159340	-2.488994	0.224266
H	2.422542	-0.607979	-3.044513
H	3.452298	0.799718	-2.722119
H	1.768341	1.034628	-3.216955
H	2.944650	1.401957	2.098271
H	2.977109	2.223000	0.526442
H	4.486646	1.959861	1.418935

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.728522
P2	O7	1.464431
P2	O3	1.613824
P2	O6	1.584540
P2	O5	1.604870
O3	C15	1.368960
O4	C11	1.212709
O5	C17	1.423407
O6	C18	1.424745
N8	C10	1.451390
N8	C9	1.454692
N8	C11	1.351829
C9	H20	1.089244
C9	H19	1.091855
C9	C12	1.520914
C10	H21	1.092799
C10	H22	1.088046
C10	C13	1.520379
C11	C14	1.503827
C12	H25	1.090779
C12	H24	1.088614
C12	H23	1.090343
C13	H26	1.089674
C13	H27	1.090421
C13	H28	1.090476
C14	C15	1.328576
C15	C16	1.490416
C16	H30	1.090466
C16	H29	1.091238
C16	H31	1.086325
C17	H34	1.087534
C17	H33	1.091259
C17	H32	1.089590
C18	H35	1.089341
C18	H37	1.087046
C18	H36	1.090777

Total SCF energy

	Value	Units
Total Energy	-1625.15475763	Eh
Nuclear Repulsion	1843.69731696	Eh
Electronic Energy	-3468.85207459	Eh
One Electron Energy	-5899.42239165	Eh
Two Electron Energy	2430.57031707	Eh
Potential Energy	-3245.31745629	Eh
Kinetic Energy	1620.16269866	Eh
Virial Ratio	2.00308121
Dispersion correction	-0.020554543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.64623	17.26805	-0.37818
y	0.62226	0.73154	1.35380
z	-17.21701	15.58978	-1.62723
μ [Debye]			5.46555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15475763	Eh
Final Single Point Energy	-1625.17531217
Nuclear Repulsion	1843.69731696	Eh
Dispersion correction	-0.020554543	Eh

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