Phosphamidon_Z_CONF4_gas

Title:	Phosphamidon_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381053
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_CONF4_gas
Cl	-0.254134	-1.277146	1.631561
P	2.271802	-0.109255	-0.616790
O	1.545867	0.779536	0.540618
O	-2.716557	1.073309	1.800088
O	3.645929	0.682159	-0.791437
O	2.755671	-1.428759	0.102467
O	1.445403	-0.315760	-1.809676
N	-2.841611	-0.004132	-0.189151
C	-4.284979	0.161081	-0.246013
C	-2.214759	-0.738948	-1.277540
C	-2.183858	0.478103	0.887078
C	-5.030981	-0.947951	0.479710
C	-1.974632	0.107376	-2.516244
C	-0.702813	0.223179	0.905642
C	0.207736	1.072735	0.449656
C	-0.092009	2.397297	-0.159524
C	3.664446	1.940546	-1.451319
C	3.417477	-1.429940	1.363340
H	-4.550230	1.129095	0.176925
H	-4.574115	0.185277	-1.298369
H	-1.269914	-1.167385	-0.951608
H	-2.860779	-1.586849	-1.519762
H	-4.779099	-1.929733	0.076892
H	-4.793704	-0.942319	1.542160
H	-6.107738	-0.812935	0.374743
H	-2.896750	0.548991	-2.896218
H	-1.269147	0.909260	-2.308951
H	-1.542579	-0.504767	-3.306743
H	-1.154850	2.624651	-0.151811
H	0.419989	3.187896	0.392008
H	0.257790	2.429314	-1.193539
H	3.212459	1.877811	-2.442109
H	4.707043	2.230453	-1.556099
H	3.146513	2.703825	-0.866840
H	3.641863	-2.467371	1.596330
H	2.776991	-1.021910	2.145036
H	4.350075	-0.866275	1.325452

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	1.726049
P2	O3	1.629885
P2	O6	1.578781
P2	O7	1.465796
P2	O5	1.595325
O3	C15	1.372893
O4	C11	1.213106
O5	C17	1.421030
O6	C18	1.424005
N8	C10	1.455159
N8	C9	1.453905
N8	C11	1.350355
C9	H20	1.091622
C9	H19	1.089167
C9	C12	1.520903
C10	C13	1.519313
C10	H22	1.093137
C10	H21	1.087438
C11	C14	1.502939
C12	H24	1.088638
C12	H25	1.090254
C12	H23	1.090689
C13	H26	1.090736
C13	H27	1.087979
C13	H28	1.089164
C14	C15	1.326186
C15	C16	1.488426
C16	H30	1.091502
C16	H31	1.092049
C16	H29	1.086913
C17	H34	1.092001
C17	H33	1.087214
C17	H32	1.090822
C18	H37	1.090364
C18	H35	1.086691
C18	H36	1.089844

Total SCF energy

	Value	Units
Total Energy	-1625.15579402	Eh
Nuclear Repulsion	1854.40520293	Eh
Electronic Energy	-3479.56099695	Eh
One Electron Energy	-5921.27122911	Eh
Two Electron Energy	2441.71023216	Eh
Potential Energy	-3245.33246109	Eh
Kinetic Energy	1620.17666707	Eh
Virial Ratio	2.00307320
Dispersion correction	-0.020719992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.30795	15.07816	0.77021
y	7.43966	-6.96437	0.47529
z	-12.03251	11.39815	-0.63437
μ [Debye]			2.80929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15579402	Eh
Final Single Point Energy	-1625.17651401
Nuclear Repulsion	1854.40520293	Eh
Dispersion correction	-0.020719992	Eh

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