Phosphamidon_Z_CONF157_water

Title:	Phosphamidon_Z_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395871
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_CONF157_water
Cl	-0.483368	-1.087862	2.122569
P	2.695134	0.627058	-0.219134
O	1.374065	0.524107	0.695544
O	-2.816834	1.389384	1.279178
O	3.715291	-0.229239	0.630859
O	2.256482	-0.222617	-1.487768
O	3.207562	1.985388	-0.479573
N	-3.061541	-0.553461	0.140025
C	-4.505785	-0.366856	0.043217
C	-2.452050	-1.629238	-0.639782
C	-2.338961	0.375606	0.777279
C	-4.952209	0.463310	-1.148139
C	-1.949351	-1.214669	-2.011115
C	-0.871909	0.108510	0.932572
C	0.086539	0.804760	0.326008
C	-0.140963	1.890871	-0.665084
C	3.463008	-1.590301	1.014185
C	2.956914	-0.095638	-2.736772
H	-4.956365	-1.358304	-0.002939
H	-4.857018	0.089417	0.967302
H	-1.641221	-2.082516	-0.071425
H	-3.208267	-2.406454	-0.743673
H	-6.029050	0.625760	-1.093533
H	-4.468861	1.440273	-1.162488
H	-4.743162	-0.036274	-2.093276
H	-2.746345	-0.815616	-2.636841
H	-1.159339	-0.466498	-1.945142
H	-1.534957	-2.086059	-2.519019
H	0.274617	1.638985	-1.642085
H	-1.199513	2.089085	-0.807320
H	0.330695	2.814843	-0.327312
H	2.681890	-1.640027	1.771134
H	4.390872	-1.970710	1.431329
H	3.181707	-2.200942	0.156959
H	2.954986	0.935788	-3.084986
H	2.425676	-0.716622	-3.452147
H	3.982578	-0.451563	-2.646465

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	1.731578
P2	O3	1.610111
P2	O7	1.474948
P2	O5	1.580017
P2	O6	1.588646
O3	C15	1.368593
O4	C11	1.228011
O5	C17	1.436341
O6	C18	1.437616
N8	C9	1.459464
N8	C10	1.461805
N8	C11	1.338424
C9	H20	1.088799
C9	C12	1.519144
C9	H19	1.090010
C10	H22	1.089368
C10	H21	1.089006
C10	C13	1.518265
C11	C14	1.499232
C12	H25	1.089297
C12	H23	1.090394
C12	H24	1.090086
C13	H28	1.090417
C13	H26	1.089025
C13	H27	1.090060
C14	C15	1.330904
C15	C16	1.487837
C16	H31	1.090997
C16	H29	1.091185
C16	H30	1.086300
C17	H33	1.086118
C17	H32	1.088848
C17	H34	1.089426
C18	H35	1.088621
C18	H36	1.086092
C18	H37	1.089415

Solvation input


CPCM Dielectric	-0.04776800Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17170011	Eh
Nuclear Repulsion	1821.92324992	Eh
Electronic Energy	-3447.09495003	Eh
One Electron Energy	-5856.28870494	Eh
Two Electron Energy	2409.19375491	Eh
Potential Energy	-3245.27096267	Eh
Kinetic Energy	1620.09926256	Eh
Virial Ratio	2.00313094
Dispersion correction	-0.019878031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.08934	16.53480	-0.55453
y	-5.58388	2.19551	-3.38837
z	-21.90204	19.18061	-2.72144
μ [Debye]			11.13608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17170011	Eh
Final Single Point Energy	-1625.19157814
CPCM Dielectric	-0.047768	Eh
Nuclear Repulsion	1821.92324992	Eh
Dispersion correction	-0.019878031	Eh

Report data

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