Phosphamidon_Z_CONF148_water

Title:	Phosphamidon_Z_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395878
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_CONF148_water
Cl	-0.736938	-0.943498	2.062060
P	2.756244	0.580519	-0.150024
O	1.327422	0.320053	0.541659
O	-2.802021	1.567842	1.019177
O	3.731286	-0.095891	0.893879
O	2.642557	-0.367003	-1.420135
O	3.132149	1.983546	-0.405102
N	-3.135917	-0.278680	-0.243744
C	-4.539965	0.050210	-0.467442
C	-2.641345	-1.501863	-0.863757
C	-2.383720	0.536908	0.497983
C	-5.444750	-0.422580	0.656176
C	-2.218706	-1.309235	-2.307453
C	-0.955417	0.136392	0.727057
C	0.083470	0.666760	0.087236
C	-0.032703	1.626789	-1.043867
C	3.611322	-1.470233	1.295000
C	3.663282	-0.346223	-2.431190
H	-4.641971	1.124892	-0.614760
H	-4.835521	-0.418148	-1.406099
H	-1.815701	-1.907333	-0.282840
H	-3.441347	-2.241258	-0.800439
H	-5.367757	-1.500833	0.800636
H	-5.204189	0.067291	1.599342
H	-6.482954	-0.192078	0.416201
H	-3.034138	-0.917217	-2.916641
H	-1.374312	-0.623578	-2.384338
H	-1.915650	-2.265383	-2.734218
H	-1.072037	1.824214	-1.290922
H	0.435941	2.578868	-0.794277
H	0.443627	1.239439	-1.945294
H	3.518162	-2.133637	0.435896
H	2.754988	-1.603962	1.954571
H	4.521462	-1.716716	1.834347
H	3.349476	-1.042678	-3.203800
H	4.621984	-0.669999	-2.026289
H	3.764407	0.648039	-2.864466

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	1.730933
P2	O5	1.580497
P2	O7	1.474739
P2	O3	1.608664
P2	O6	1.588680
O3	C15	1.368986
O4	C11	1.228594
O5	C17	1.436699
O6	C18	1.436852
N8	C9	1.459301
N8	C11	1.334595
N8	C10	1.457805
C9	H20	1.089858
C9	H19	1.089518
C9	C12	1.518118
C10	H22	1.091200
C10	H21	1.087915
C10	C13	1.516571
C11	C14	1.500979
C12	H23	1.090608
C12	H25	1.090223
C12	H24	1.089681
C13	H28	1.090041
C13	H26	1.090742
C13	H27	1.090430
C14	C15	1.330394
C15	C16	1.488135
C16	H31	1.090642
C16	H30	1.090127
C16	H29	1.086383
C17	H32	1.089423
C17	H34	1.086280
C17	H33	1.089140
C18	H36	1.089901
C18	H35	1.086485
C18	H37	1.089271

Solvation input


CPCM Dielectric	-0.04938091Eh
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	-1625.17347434	Eh
Nuclear Repulsion	1799.85170963	Eh
Electronic Energy	-3425.02518397	Eh
One Electron Energy	-5812.35098367	Eh
Two Electron Energy	2387.32579971	Eh
Potential Energy	-3245.26372574	Eh
Kinetic Energy	1620.09025140	Eh
Virial Ratio	2.00313762
Dispersion correction	-0.018935238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04111	15.93358	-0.10753
y	-8.39851	4.77769	-3.62082
z	-18.50058	15.83054	-2.67003
μ [Debye]			11.43836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17347434	Eh
Final Single Point Energy	-1625.19240958
CPCM Dielectric	-0.04938091	Eh
Nuclear Repulsion	1799.85170963	Eh
Dispersion correction	-0.018935238	Eh

Report data

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