Phosphamidon_Z_CONF179_water

Title:	Phosphamidon_Z_CONF179_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395856
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_CONF179_water
Cl	-0.461039	-1.966908	0.846440
P	2.711310	0.695704	0.409417
O	1.403589	-0.030020	-0.216706
O	-2.426514	0.765971	1.681109
O	3.738249	-0.505375	0.444307
O	3.299206	1.635878	-0.715009
O	2.434937	1.428698	1.658444
N	-3.176271	-0.278718	-0.179408
C	-4.550116	0.142537	0.076513
C	-2.932795	-0.978492	-1.433910
C	-2.217738	0.102635	0.668531
C	-4.833756	1.551010	-0.415603
C	-3.386728	-2.426500	-1.414076
C	-0.812060	-0.339806	0.383154
C	0.135036	0.475070	-0.069960
C	-0.094537	1.879340	-0.507124
C	3.500417	-1.676331	1.244507
C	3.619810	1.165766	-2.033730
H	-5.209239	-0.564968	-0.425426
H	-4.762598	0.055879	1.141313
H	-3.457630	-0.433935	-2.221959
H	-1.874899	-0.917020	-1.682177
H	-4.221334	2.289995	0.100669
H	-4.648180	1.641160	-1.486511
H	-5.879854	1.801286	-0.238029
H	-3.203946	-2.877419	-2.389455
H	-2.844024	-3.005606	-0.668033
H	-4.453343	-2.517409	-1.206876
H	0.345877	2.042389	-1.491747
H	-1.153580	2.115853	-0.576540
H	0.356504	2.590945	0.186515
H	2.716474	-2.289570	0.803393
H	3.229609	-1.411360	2.266032
H	4.430159	-2.237419	1.257390
H	2.783432	0.629949	-2.481308
H	4.497948	0.522572	-2.011181
H	3.836548	2.046274	-2.631456

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	1.727805
P2	O7	1.474358
P2	O6	1.579203
P2	O5	1.580637
P2	O3	1.621370
O3	C15	1.373272
O4	C11	1.228380
O5	C17	1.438062
O6	C18	1.436251
N8	C10	1.456962
N8	C9	1.459589
N8	C11	1.335371
C9	H20	1.089246
C9	C12	1.518692
C9	H19	1.089472
C10	C13	1.517622
C10	H22	1.088375
C10	H21	1.092252
C11	C14	1.501041
C12	H24	1.090600
C12	H25	1.090180
C12	H23	1.089815
C13	H28	1.090350
C13	H27	1.089253
C13	H26	1.090001
C14	C15	1.329032
C15	C16	1.488553
C16	H31	1.091309
C16	H29	1.090886
C16	H30	1.087350
C17	H32	1.088674
C17	H34	1.086005
C17	H33	1.089523
C18	H35	1.089474
C18	H37	1.086069
C18	H36	1.088730

Solvation input


CPCM Dielectric	-0.05106166Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17375115	Eh
Nuclear Repulsion	1803.35395228	Eh
Electronic Energy	-3428.52770343	Eh
One Electron Energy	-5819.73642338	Eh
Two Electron Energy	2391.20871995	Eh
Potential Energy	-3245.27533741	Eh
Kinetic Energy	1620.10158625	Eh
Virial Ratio	2.00313077
Dispersion correction	-0.019114513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.98440	19.47474	-0.50966
y	1.63935	-3.34137	-1.70201
z	-15.92817	11.86056	-4.06761
μ [Debye]			11.28229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17375115	Eh
Final Single Point Energy	-1625.19286567
CPCM Dielectric	-0.05106166	Eh
Nuclear Repulsion	1803.35395228	Eh
Dispersion correction	-0.019114513	Eh

Report data

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