Phosphamidon_Z_CONF146_gas

Title:	Phosphamidon_Z_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381067
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_CONF146_gas
Cl	-0.574233	-0.125443	2.171954
P	2.777904	0.258357	-0.431264
O	1.340529	-0.307453	0.032977
O	-2.513240	1.884416	0.245947
O	3.684342	-0.170365	0.801962
O	3.182368	-0.820113	-1.528786
O	2.822005	1.669595	-0.831881
N	-3.140301	-0.258900	-0.122644
C	-4.514631	0.131356	-0.390011
C	-2.859579	-1.683017	-0.083099
C	-2.243878	0.703965	0.197295
C	-5.360745	0.195051	0.872137
C	-2.583936	-2.280328	-1.453391
C	-0.851677	0.227564	0.504018
C	0.126634	0.150910	-0.392266
C	-0.030863	0.484889	-1.837143
C	3.621763	0.589581	2.007820
C	4.352891	-0.609463	-2.313670
H	-4.517388	1.097365	-0.892123
H	-4.935404	-0.591653	-1.092452
H	-2.022095	-1.880283	0.583175
H	-3.720837	-2.179084	0.372221
H	-5.363676	-0.757938	1.402931
H	-4.987310	0.961624	1.549052
H	-6.394613	0.438207	0.625616
H	-1.673739	-1.866247	-1.885589
H	-2.455762	-3.360314	-1.378696
H	-3.403016	-2.091776	-2.148303
H	-1.073614	0.649928	-2.096510
H	0.519546	1.393947	-2.082158
H	0.353147	-0.322041	-2.463469
H	4.377270	0.183559	2.675483
H	2.642259	0.494330	2.478978
H	3.831876	1.643778	1.825547
H	4.360116	-1.379278	-3.081155
H	5.255304	-0.707339	-1.708557
H	4.344327	0.371713	-2.788879

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	1.727310
P2	O7	1.467662
P2	O6	1.590988
P2	O3	1.612981
P2	O5	1.589427
O3	C15	1.365456
O4	C11	1.211770
O5	C17	1.426719
O6	C18	1.424970
N8	C11	1.353900
N8	C9	1.453468
N8	C10	1.452060
C9	H19	1.088714
C9	C12	1.520850
C9	H20	1.092344
C10	H21	1.088216
C10	H22	1.093236
C10	C13	1.520020
C11	C14	1.503084
C12	H24	1.088716
C12	H25	1.090312
C12	H23	1.090843
C13	H27	1.090127
C13	H28	1.090572
C13	H26	1.089365
C14	C15	1.329020
C15	C16	1.491314
C16	H30	1.090582
C16	H31	1.091276
C16	H29	1.087124
C17	H32	1.086931
C17	H34	1.090276
C17	H33	1.091096
C18	H35	1.087061
C18	H36	1.090913
C18	H37	1.090231

Total SCF energy

	Value	Units
Total Energy	-1625.15540994	Eh
Nuclear Repulsion	1796.06554332	Eh
Electronic Energy	-3421.22095326	Eh
One Electron Energy	-5804.55163306	Eh
Two Electron Energy	2383.33067980	Eh
Potential Energy	-3245.33681600	Eh
Kinetic Energy	1620.18140607	Eh
Virial Ratio	2.00307003
Dispersion correction	-0.018636695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.52616	16.65408	0.12792
y	-7.59840	5.87034	-1.72806
z	-11.85052	11.25238	-0.59814
μ [Debye]			4.65943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15540994	Eh
Final Single Point Energy	-1625.17404663
Nuclear Repulsion	1796.06554332	Eh
Dispersion correction	-0.018636695	Eh

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