Phosphamidon_E_CONF23_gas

Title:	Phosphamidon_E_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381169
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_E_CONF23_gas
Cl	-2.452500	-1.874624	0.457232
P	2.069098	-0.031000	-0.407015
O	1.332532	-0.836193	0.776797
O	-0.756700	0.939341	1.942628
O	2.996769	0.962213	0.413105
O	3.117531	-1.116716	-0.917684
O	1.182045	0.554475	-1.422506
N	-1.766134	1.236050	-0.055370
C	-2.019388	2.633972	0.259165
C	-2.030485	0.799957	-1.414335
C	-1.145487	0.491170	0.880980
C	-3.215536	2.840894	1.175479
C	-3.511191	0.768649	-1.755858
C	-0.977549	-0.977623	0.596554
C	0.202222	-1.593559	0.581896
C	0.473288	-3.047138	0.424889
C	2.438302	2.143121	0.992327
C	3.917402	-0.839461	-2.062326
H	-1.126783	3.070525	0.710721
H	-2.178948	3.154442	-0.686434
H	-1.498133	1.469723	-2.094138
H	-1.583517	-0.178072	-1.572680
H	-4.127528	2.435829	0.737386
H	-3.056121	2.361805	2.139488
H	-3.372250	3.905392	1.353637
H	-3.650729	0.414284	-2.777433
H	-4.055388	0.101534	-1.089158
H	-3.967199	1.757684	-1.691755
H	-0.439036	-3.628592	0.337849
H	1.085257	-3.228527	-0.460498
H	1.035883	-3.414424	1.284758
H	3.266690	2.698308	1.424644
H	1.720198	1.896210	1.773875
H	1.949100	2.759105	0.236953
H	4.672824	-0.084949	-1.838234
H	3.310887	-0.502658	-2.903681
H	4.417031	-1.766672	-2.331938

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	1.731907
P2	O5	1.587338
P2	O7	1.469988
P2	O6	1.593353
P2	O3	1.610055
O3	C15	1.374478
O4	C11	1.216186
O5	C17	1.428960
O6	C18	1.423682
N8	C11	1.347887
N8	C10	1.451497
N8	C9	1.455079
C9	H19	1.091433
C9	H20	1.091103
C9	C12	1.520927
C10	H21	1.092757
C10	H22	1.086920
C10	C13	1.519904
C11	C14	1.505475
C12	H23	1.089831
C12	H24	1.088234
C12	H25	1.090622
C13	H27	1.088890
C13	H26	1.090257
C13	H28	1.090982
C14	C15	1.330959
C15	C16	1.486950
C16	H29	1.085357
C16	H31	1.091232
C16	H30	1.091475
C17	H32	1.086903
C17	H33	1.089704
C17	H34	1.090571
C18	H36	1.090493
C18	H37	1.087217
C18	H35	1.090948

Total SCF energy

	Value	Units
Total Energy	-1625.15742624	Eh
Nuclear Repulsion	1865.98459463	Eh
Electronic Energy	-3491.14202087	Eh
One Electron Energy	-5944.96473139	Eh
Two Electron Energy	2453.82271053	Eh
Potential Energy	-3245.31970177	Eh
Kinetic Energy	1620.16227554	Eh
Virial Ratio	2.00308312
Dispersion correction	-0.020456009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.58899	6.12775	0.53876
y	14.44177	-14.38992	0.05186
z	-7.44134	6.38677	-1.05456
μ [Debye]			3.01292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15742624	Eh
Final Single Point Energy	-1625.17788224
Nuclear Repulsion	1865.98459463	Eh
Dispersion correction	-0.020456009	Eh

Report data

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