Phosphamidon_E_CONF126_gas

Title:	Phosphamidon_E_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381173
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_CONF126_gas
Cl	-2.098952	-2.024156	1.255664
P	2.275253	-0.263862	-0.962468
O	0.654493	-0.256822	-0.900768
O	-0.494487	0.955593	1.862068
O	2.591049	1.287207	-1.006570
O	2.594253	-0.778783	0.518195
O	2.903200	-1.010047	-2.054601
N	-2.146044	1.249036	0.345530
C	-2.381485	2.613604	0.787931
C	-2.982943	0.751343	-0.731148
C	-1.189826	0.524379	0.965514
C	-3.365476	2.690742	1.944927
C	-2.479266	1.144380	-2.110791
C	-1.029319	-0.897508	0.499606
C	-0.089134	-1.278992	-0.358193
C	0.200624	-2.659379	-0.832271
C	2.038434	2.220721	-0.080127
C	3.874990	-1.316233	0.830687
H	-1.432720	3.065624	1.073931
H	-2.756329	3.180493	-0.066651
H	-3.073106	-0.330978	-0.663091
H	-3.992341	1.140259	-0.573907
H	-3.549635	3.729611	2.219899
H	-4.325036	2.241740	1.685156
H	-2.972956	2.175093	2.819683
H	-2.405803	2.227092	-2.219583
H	-1.495253	0.720743	-2.305137
H	-3.161589	0.783267	-2.880650
H	-0.606837	-3.340369	-0.578277
H	0.341815	-2.669522	-1.912739
H	1.114854	-3.048481	-0.380300
H	2.695317	3.087141	-0.080590
H	1.973598	1.818028	0.929998
H	1.042202	2.526627	-0.398119
H	4.640902	-0.539111	0.832956
H	4.165332	-2.095435	0.126075
H	3.802312	-1.739466	1.829393

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	1.727737
P2	O5	1.583505
P2	O3	1.621949
P2	O7	1.464194
P2	O6	1.599771
O3	C15	1.375573
O4	C11	1.213775
O5	C17	1.426579
O6	C18	1.423654
N8	C9	1.453684
N8	C11	1.350504
N8	C10	1.451666
C9	H19	1.089162
C9	H20	1.091871
C9	C12	1.520799
C10	H21	1.088200
C10	C13	1.520389
C10	H22	1.093099
C11	C14	1.504857
C12	H24	1.090797
C12	H25	1.088652
C12	H23	1.090309
C13	H27	1.088816
C13	H28	1.090252
C13	H26	1.090641
C14	C15	1.328645
C15	C16	1.488011
C16	H29	1.086395
C16	H31	1.091556
C16	H30	1.089701
C17	H32	1.087281
C17	H33	1.089366
C17	H34	1.089576
C18	H35	1.091121
C18	H36	1.089923
C18	H37	1.087116

Total SCF energy

	Value	Units
Total Energy	-1625.15453821	Eh
Nuclear Repulsion	1852.73487311	Eh
Electronic Energy	-3477.88941131	Eh
One Electron Energy	-5917.83547485	Eh
Two Electron Energy	2439.94606353	Eh
Potential Energy	-3245.30936064	Eh
Kinetic Energy	1620.15482243	Eh
Virial Ratio	2.00308595
Dispersion correction	-0.020561043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.42902	7.59993	-0.82909
y	15.13139	-14.64875	0.48263
z	-1.60095	1.82740	0.22645
μ [Debye]			2.50545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15453821	Eh
Final Single Point Energy	-1625.17509925
Nuclear Repulsion	1852.73487311	Eh
Dispersion correction	-0.020561043	Eh

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