Phosphamidon_Z_CONF1_gas

Title:	Phosphamidon_Z_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381082
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_CONF1_gas
Cl	-0.171374	-1.462229	1.369859
P	2.307612	0.095236	-0.620876
O	1.545879	0.816476	0.627622
O	-2.678251	0.934239	1.839542
O	3.664530	0.932363	-0.683758
O	2.820849	-1.291376	-0.067524
O	1.490452	0.024666	-1.836475
N	-2.866475	-0.192426	-0.113780
C	-4.311531	-0.029296	-0.109501
C	-2.271479	-0.797225	-1.294575
C	-2.168525	0.331333	0.917508
C	-4.756928	1.314855	-0.666337
C	-2.461241	-2.304665	-1.362991
C	-0.681363	0.114473	0.886813
C	0.195860	1.058821	0.568681
C	-0.161228	2.428602	0.108998
C	3.669549	2.229638	-1.265661
C	3.487173	-1.443753	1.180445
H	-4.739289	-0.840323	-0.700979
H	-4.680398	-0.153545	0.907863
H	-2.718770	-0.326745	-2.175326
H	-1.210337	-0.555892	-1.340414
H	-5.845504	1.369534	-0.699744
H	-4.401256	2.131678	-0.040591
H	-4.388192	1.471029	-1.681266
H	-2.004832	-2.692943	-2.273163
H	-1.990603	-2.796573	-0.513966
H	-3.514551	-2.587047	-1.378091
H	0.117797	2.552858	-0.940257
H	-1.223046	2.636159	0.208663
H	0.378467	3.176104	0.692529
H	4.705790	2.555849	-1.306066
H	3.102041	2.939195	-0.659878
H	3.261302	2.213424	-2.276703
H	4.421321	-0.881890	1.204674
H	3.709127	-2.502559	1.286860
H	2.851711	-1.131005	2.008998

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	1.726097
P2	O5	1.595607
P2	O6	1.578703
P2	O3	1.630697
P2	O7	1.466428
O3	C15	1.372864
O4	C11	1.213863
O5	C17	1.421815
O6	C18	1.422896
N8	C10	1.453987
N8	C9	1.454241
N8	C11	1.350930
C9	H20	1.089280
C9	C12	1.521574
C9	H19	1.091141
C10	H22	1.089204
C10	C13	1.520877
C10	H21	1.094140
C11	C14	1.503204
C12	H24	1.088697
C12	H25	1.091072
C12	H23	1.090460
C13	H26	1.089716
C13	H28	1.090610
C13	H27	1.088263
C14	C15	1.327600
C15	C16	1.488328
C16	H31	1.091118
C16	H29	1.092809
C16	H30	1.086495
C17	H33	1.092021
C17	H32	1.087125
C17	H34	1.090474
C18	H36	1.087041
C18	H37	1.090011
C18	H35	1.090371

Total SCF energy

	Value	Units
Total Energy	-1625.15621837	Eh
Nuclear Repulsion	1846.39459977	Eh
Electronic Energy	-3471.55081814	Eh
One Electron Energy	-5905.29430720	Eh
Two Electron Energy	2433.74348906	Eh
Potential Energy	-3245.31636924	Eh
Kinetic Energy	1620.16015087	Eh
Virial Ratio	2.00308369
Dispersion correction	-0.019967117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.39698	16.09446	0.69748
y	7.41088	-6.99090	0.41999
z	-10.55345	10.03192	-0.52154
μ [Debye]			2.45763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15621837	Eh
Final Single Point Energy	-1625.17618549
Nuclear Repulsion	1846.39459977	Eh
Dispersion correction	-0.019967117	Eh

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