Phosphamidon_E_CONF108_gas

Title:	Phosphamidon_E_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381177
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_CONF108_gas
Cl	-2.440452	-1.453902	-1.366441
P	2.349507	-0.179101	-0.221800
O	0.970439	-0.733512	0.449466
O	-0.831815	1.526344	-1.160674
O	2.185216	1.390723	-0.240772
O	3.331295	-0.321426	1.022089
O	2.704485	-0.853042	-1.478159
N	-1.868994	1.125342	0.806602
C	-2.069474	2.545739	1.042356
C	-2.388056	0.204476	1.799953
C	-1.244680	0.746773	-0.325620
C	-3.325527	3.076639	0.368567
C	-1.460744	0.022948	2.991524
C	-1.096780	-0.731796	-0.556554
C	0.009067	-1.409540	-0.268615
C	0.305170	-2.837332	-0.557562
C	2.191267	2.127067	-1.466661
C	3.719989	-1.614364	1.463671
H	-2.125406	2.698167	2.121723
H	-1.193623	3.091291	0.693768
H	-3.357846	0.584422	2.132219
H	-2.593251	-0.759547	1.337896
H	-3.255042	2.978963	-0.713388
H	-4.215066	2.541081	0.703170
H	-3.466233	4.132206	0.602497
H	-0.505046	-0.396550	2.682743
H	-1.261992	0.969476	3.495167
H	-1.910480	-0.650275	3.721674
H	0.613847	-3.350446	0.355051
H	-0.558350	-3.354910	-0.965160
H	1.122539	-2.912967	-1.275639
H	1.578389	3.008155	-1.306809
H	1.773443	1.557013	-2.292673
H	3.210825	2.424588	-1.708944
H	4.115313	-2.218503	0.645496
H	2.884916	-2.142654	1.928092
H	4.501001	-1.474411	2.206893

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	1.727081
P2	O3	1.630889
P2	O5	1.578512
P2	O6	1.591045
P2	O7	1.469232
O3	C15	1.377276
O4	C11	1.214703
O5	C17	1.430050
O6	C18	1.420481
N8	C9	1.453719
N8	C10	1.450574
N8	C11	1.347223
C9	H20	1.089154
C9	H19	1.091511
C9	C12	1.521025
C10	C13	1.520757
C10	H21	1.093276
C10	H22	1.088550
C11	C14	1.503786
C12	H23	1.088639
C12	H25	1.090295
C12	H24	1.090899
C13	H27	1.090447
C13	H28	1.090234
C13	H26	1.088431
C14	C15	1.328587
C15	C16	1.486525
C16	H30	1.086135
C16	H29	1.091526
C16	H31	1.090618
C17	H34	1.089366
C17	H32	1.085121
C17	H33	1.087122
C18	H35	1.091181
C18	H36	1.091844
C18	H37	1.087173

Total SCF energy

	Value	Units
Total Energy	-1625.15572482	Eh
Nuclear Repulsion	1858.89467052	Eh
Electronic Energy	-3484.05039534	Eh
One Electron Energy	-5930.57383366	Eh
Two Electron Energy	2446.52343832	Eh
Potential Energy	-3245.32978342	Eh
Kinetic Energy	1620.17405860	Eh
Virial Ratio	2.00307477
Dispersion correction	-0.020172785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36015	3.97386	-0.38628
y	8.06630	-8.35924	-0.29294
z	15.39346	-13.73248	1.66098
μ [Debye]			4.39804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15572482	Eh
Final Single Point Energy	-1625.17589761
Nuclear Repulsion	1858.89467052	Eh
Dispersion correction	-0.020172785	Eh

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