Phosphamidon_E_CONF71_water

Title:	Phosphamidon_E_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381093
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_CONF71_water
Cl	-2.487068	-1.901812	-1.193559
P	2.153306	-0.110207	-0.287055
O	0.888522	-0.766826	0.475158
O	-1.339797	1.091064	-1.530932
O	1.622509	1.329472	-0.656353
O	3.102120	0.195867	0.943258
O	2.701205	-0.921278	-1.393204
N	-1.801968	1.030934	0.684716
C	-2.064255	2.466543	0.740244
C	-1.998648	0.294255	1.927932
C	-1.439159	0.475382	-0.472370
C	-0.825830	3.278338	1.075750
C	-3.447997	-0.092701	2.157611
C	-1.188174	-1.006506	-0.493218
C	-0.043577	-1.584232	-0.142131
C	0.326437	-3.018065	-0.213086
C	2.014064	2.048694	-1.835186
C	3.730807	-0.881314	1.656972
H	-2.493106	2.794284	-0.204858
H	-2.830697	2.627969	1.498263
H	-1.371318	-0.592903	1.944230
H	-1.643396	0.929317	2.740600
H	-0.377361	2.951092	2.014376
H	-0.072250	3.208027	0.293095
H	-1.093497	4.329471	1.184635
H	-3.545638	-0.606345	3.114038
H	-4.101556	0.779958	2.182324
H	-3.806151	-0.764703	1.377303
H	1.208838	-3.159569	-0.838413
H	0.570097	-3.387168	0.784791
H	-0.475520	-3.629789	-0.615719
H	2.751538	2.801952	-1.567210
H	1.125399	2.532312	-2.230586
H	2.429968	1.390028	-2.595302
H	4.285642	-1.532947	0.982522
H	2.992947	-1.466091	2.205304
H	4.421924	-0.427441	2.361285

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	1.726029
P2	O5	1.578228
P2	O6	1.583540
P2	O3	1.616105
P2	O7	1.477022
O3	C15	1.384921
O4	C11	1.228613
O5	C17	1.435355
O6	C18	1.436995
N8	C9	1.460428
N8	C11	1.333835
N8	C10	1.458412
C9	C12	1.518312
C9	H19	1.088368
C9	H20	1.089993
C10	H21	1.086673
C10	C13	1.517597
C10	H22	1.090842
C11	C14	1.503137
C12	H23	1.090520
C12	H25	1.090129
C12	H24	1.088749
C13	H27	1.090543
C13	H28	1.090294
C13	H26	1.090008
C14	C15	1.329335
C15	C16	1.482505
C16	H29	1.090729
C16	H30	1.091497
C16	H31	1.086027
C17	H34	1.088390
C17	H33	1.086256
C17	H32	1.087693
C18	H37	1.086140
C18	H35	1.089656
C18	H36	1.089527

Solvation input


CPCM Dielectric	-0.04293986Eh
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	-1625.17077692	Eh
Nuclear Repulsion	1869.33079698	Eh
Electronic Energy	-3494.50157390	Eh
One Electron Energy	-5952.49824060	Eh
Two Electron Energy	2457.99666670	Eh
Potential Energy	-3245.27785485	Eh
Kinetic Energy	1620.10707793	Eh
Virial Ratio	2.00312553
Dispersion correction	-0.020572408	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57654	0.71022	0.13368
y	11.37127	-11.36557	0.00570
z	16.00505	-12.80695	3.19810
μ [Debye]			8.13605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17077692	Eh
Final Single Point Energy	-1625.19134933
CPCM Dielectric	-0.04293986	Eh
Nuclear Repulsion	1869.33079698	Eh
Dispersion correction	-0.020572408	Eh

Report data

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