Phosphamidon_E_CONF77_water

Title:	Phosphamidon_E_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381088
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_CONF77_water
Cl	-2.495277	-1.106448	-1.897717
P	2.380612	-0.787113	0.214365
O	0.771378	-0.583958	0.198431
O	-0.939335	1.800057	-1.365091
O	2.906785	-0.315618	-1.196339
O	2.794978	0.375134	1.201994
O	2.833018	-2.150098	0.548193
N	-2.006077	1.249691	0.551680
C	-2.256775	2.648925	0.883004
C	-2.568626	0.257696	1.460035
C	-1.363552	0.954565	-0.579475
C	-3.496284	3.201229	0.201791
C	-1.737584	0.050933	2.712705
C	-1.202036	-0.496448	-0.926122
C	-0.132812	-1.225902	-0.618382
C	0.136742	-2.632452	-1.009905
C	2.693497	0.999455	-1.734928
C	2.640333	0.240193	2.624159
H	-2.368436	2.712236	1.964973
H	-1.380337	3.244231	0.630360
H	-3.572674	0.593256	1.727026
H	-2.697850	-0.689005	0.939845
H	-4.383021	2.622791	0.463818
H	-3.664682	4.230415	0.519312
H	-3.395469	3.199183	-0.883197
H	-0.747789	-0.338035	2.475946
H	-1.614142	0.976476	3.276292
H	-2.233443	-0.668192	3.364848
H	0.325447	-3.247725	-0.130286
H	-0.707961	-3.058168	-1.543289
H	1.006753	-2.704129	-1.665461
H	3.298004	1.732799	-1.204091
H	1.644281	1.286007	-1.692056
H	3.007553	0.960691	-2.773851
H	3.140674	1.093421	3.073702
H	3.102368	-0.677764	2.985356
H	1.586208	0.255024	2.902081

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	1.728748
P2	O5	1.577736
P2	O7	1.474395
P2	O3	1.622085
P2	O6	1.580484
O3	C15	1.377256
O4	C11	1.229638
O5	C17	1.437006
O6	C18	1.436899
N8	C9	1.459617
N8	C10	1.457952
N8	C11	1.333960
C9	H20	1.089202
C9	H19	1.089557
C9	C12	1.518379
C10	C13	1.517420
C10	H21	1.091786
C10	H22	1.087906
C11	C14	1.500563
C12	H24	1.090138
C12	H25	1.089664
C12	H23	1.090665
C13	H26	1.089516
C13	H27	1.090641
C13	H28	1.090095
C14	C15	1.330431
C15	C16	1.484699
C16	H29	1.089908
C16	H31	1.091701
C16	H30	1.085935
C17	H34	1.086045
C17	H33	1.088487
C17	H32	1.088582
C18	H35	1.086475
C18	H37	1.090248
C18	H36	1.089305

Solvation input


CPCM Dielectric	-0.04228558Eh
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	-1625.17205883	Eh
Nuclear Repulsion	1842.14020793	Eh
Electronic Energy	-3467.31226676	Eh
One Electron Energy	-5897.03424180	Eh
Two Electron Energy	2429.72197504	Eh
Potential Energy	-3245.25753920	Eh
Kinetic Energy	1620.08548037	Eh
Virial Ratio	2.00313970
Dispersion correction	-0.019977811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.39745	6.07289	-1.32455
y	13.01721	-12.09862	0.91859
z	16.51520	-14.29908	2.21611
μ [Debye]			6.96536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17205883	Eh
Final Single Point Energy	-1625.19203664
CPCM Dielectric	-0.04228558	Eh
Nuclear Repulsion	1842.14020793	Eh
Dispersion correction	-0.019977811	Eh

Report data

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