Phosphamidon_Z_CONF2_gas

Title:	Phosphamidon_Z_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381057
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_CONF2_gas
Cl	-0.300312	-1.366764	1.187213
P	2.371134	0.048064	-0.608175
O	1.607591	0.802938	0.619552
O	-2.652571	1.219202	1.609766
O	3.783349	0.791840	-0.594563
O	2.766595	-1.376685	-0.053959
O	1.609848	0.047214	-1.861204
N	-2.826130	0.114941	-0.356212
C	-4.263978	0.343694	-0.389813
C	-2.224120	-0.570453	-1.488143
C	-2.142497	0.581530	0.710682
C	-5.057212	-0.573182	0.529552
C	-2.599860	-2.041029	-1.579305
C	-0.674370	0.261890	0.747937
C	0.284097	1.150686	0.515697
C	0.052421	2.566737	0.120707
C	3.888165	2.117704	-1.097830
C	3.348062	-1.581580	1.228812
H	-4.465933	1.384512	-0.132214
H	-4.585948	0.206288	-1.423493
H	-2.539144	-0.053759	-2.399570
H	-1.141242	-0.463007	-1.450999
H	-4.904352	-1.622478	0.280436
H	-4.775710	-0.422081	1.569346
H	-6.122512	-0.359056	0.438647
H	-3.672188	-2.181373	-1.720381
H	-2.094994	-2.498727	-2.429794
H	-2.300472	-2.578013	-0.680581
H	0.626605	3.235126	0.764021
H	0.379072	2.726771	-0.909388
H	-0.992704	2.851976	0.200244
H	3.352672	2.827075	-0.463588
H	3.506676	2.188189	-2.116836
H	4.943826	2.376374	-1.095600
H	3.534751	-2.648376	1.318863
H	2.668221	-1.272643	2.022259
H	4.292938	-1.047460	1.329897

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	1.727830
P2	O3	1.630995
P2	O6	1.579068
P2	O7	1.466165
P2	O5	1.596164
O3	C15	1.372352
O4	C11	1.214559
O5	C17	1.422034
O6	C18	1.423231
N8	C9	1.456319
N8	C11	1.350304
N8	C10	1.453771
C9	H19	1.091075
C9	H20	1.091348
C9	C12	1.521550
C10	H22	1.088829
C10	C13	1.520554
C10	H21	1.094035
C11	C14	1.502982
C12	H25	1.090403
C12	H24	1.087771
C12	H23	1.089242
C13	H26	1.090636
C13	H27	1.089820
C13	H28	1.088894
C14	C15	1.327612
C15	C16	1.488251
C16	H29	1.091001
C16	H30	1.092432
C16	H31	1.086266
C17	H32	1.091890
C17	H34	1.086892
C17	H33	1.090356
C18	H35	1.086745
C18	H36	1.089580
C18	H37	1.090089

Total SCF energy

	Value	Units
Total Energy	-1625.15576737	Eh
Nuclear Repulsion	1846.39984005	Eh
Electronic Energy	-3471.55560742	Eh
One Electron Energy	-5905.33555416	Eh
Two Electron Energy	2433.77994674	Eh
Potential Energy	-3245.31810317	Eh
Kinetic Energy	1620.16233580	Eh
Virial Ratio	2.00308206
Dispersion correction	-0.019986996	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.54839	16.26946	0.72107
y	3.87299	-3.53669	0.33629
z	-7.44450	7.06245	-0.38205
μ [Debye]			2.24341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15576737	Eh
Final Single Point Energy	-1625.17575437
Nuclear Repulsion	1846.39984005	Eh
Dispersion correction	-0.019986996	Eh

Report data

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