Phosphamidon_Z_CONF147_gas

Title:	Phosphamidon_Z_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396001
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_CONF147_gas
Cl	-0.409554	-2.002668	-0.014325
P	2.868761	0.224412	-0.410605
O	1.375992	0.031558	-0.997206
O	-1.886165	0.764959	1.730460
O	3.224151	1.688126	-0.931588
O	2.663622	0.486891	1.150791
O	3.778909	-0.855773	-0.794263
N	-3.118190	-0.166621	0.081717
C	-4.350614	0.260908	0.724929
C	-3.235035	-0.726721	-1.252331
C	-1.949908	0.152735	0.683139
C	-4.705947	1.707515	0.415283
C	-3.779385	-2.147070	-1.270498
C	-0.685309	-0.295864	0.008528
C	0.241838	0.549637	-0.438272
C	0.106633	2.034266	-0.444477
C	4.577920	2.130208	-0.883137
C	2.513317	-0.605956	2.057021
H	-5.149271	-0.401659	0.387952
H	-4.258049	0.118864	1.800587
H	-3.887076	-0.073882	-1.841536
H	-2.263744	-0.694880	-1.743113
H	-5.663998	1.967673	0.865956
H	-3.954277	2.386184	0.814448
H	-4.790857	1.879348	-0.658728
H	-3.132433	-2.820978	-0.712674
H	-4.780895	-2.206841	-0.843863
H	-3.842126	-2.508560	-2.296911
H	0.762211	2.485573	0.301133
H	0.388540	2.429940	-1.419950
H	-0.907116	2.352120	-0.219810
H	4.614572	3.089579	-1.392612
H	5.242266	1.429042	-1.388088
H	4.913923	2.264465	0.146298
H	1.541758	-1.085742	1.938506
H	2.580111	-0.192831	3.059995
H	3.299563	-1.347851	1.916803

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	1.729087
P2	O6	1.596538
P2	O7	1.463681
P2	O3	1.615442
P2	O5	1.593795
O3	C15	1.366425
O4	C11	1.214810
O5	C17	1.424947
O6	C18	1.427641
N8	C10	1.451568
N8	C9	1.454432
N8	C11	1.352250
C9	H20	1.088938
C9	C12	1.521451
C9	H19	1.091055
C10	C13	1.521196
C10	H22	1.088709
C10	H21	1.094769
C11	C14	1.501849
C12	H25	1.090979
C12	H24	1.088546
C12	H23	1.090252
C13	H28	1.090016
C13	H26	1.088056
C13	H27	1.090235
C14	C15	1.331955
C15	C16	1.490786
C16	H29	1.090594
C16	H30	1.089760
C16	H31	1.085907
C17	H34	1.091173
C17	H32	1.086877
C17	H33	1.089938
C18	H36	1.086780
C18	H35	1.090031
C18	H37	1.090070

Total SCF energy

	Value	Units
Total Energy	-1625.15473374	Eh
Nuclear Repulsion	1812.77821412	Eh
Electronic Energy	-3437.93294786	Eh
One Electron Energy	-5837.97180164	Eh
Two Electron Energy	2400.03885378	Eh
Potential Energy	-3245.31829436	Eh
Kinetic Energy	1620.16356063	Eh
Virial Ratio	2.00308066
Dispersion correction	-0.019085571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.16056	20.24959	-0.91097
y	10.32829	-9.49012	0.83816
z	0.00093	-0.27174	-0.27081
μ [Debye]			3.22089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15473374	Eh
Final Single Point Energy	-1625.17381931
Nuclear Repulsion	1812.77821412	Eh
Dispersion correction	-0.019085571	Eh

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