Phosphamidon_Z_CONF163_water

Title:	Phosphamidon_Z_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395864
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_CONF163_water
Cl	-0.350049	-1.381531	1.734070
P	2.672774	0.788124	-0.225997
O	1.432949	0.655092	0.794019
O	-2.786491	1.161797	1.507925
O	3.758468	-0.119956	0.475162
O	2.084881	0.013108	-1.482673
O	3.184211	2.148649	-0.472969
N	-2.951736	-0.438995	-0.083289
C	-4.381811	-0.199097	-0.244855
C	-2.337950	-1.360167	-1.032165
C	-2.269766	0.309481	0.789506
C	-4.673404	0.952623	-1.191553
C	-2.620566	-2.820450	-0.729120
C	-0.794503	0.065093	0.897386
C	0.125410	0.933465	0.486154
C	-0.155511	2.197408	-0.246991
C	3.494859	-1.473863	0.877201
C	2.716265	0.098994	-2.769196
H	-4.829880	-1.116720	-0.625028
H	-4.830510	-0.019228	0.731058
H	-2.714659	-1.110087	-2.026554
H	-1.264835	-1.181654	-1.069179
H	-4.241479	0.773410	-2.177013
H	-5.750284	1.066871	-1.316690
H	-4.279178	1.895264	-0.812554
H	-3.687832	-3.042471	-0.749754
H	-2.142667	-3.446358	-1.482672
H	-2.231057	-3.110903	0.245532
H	0.251597	2.167140	-1.259296
H	-1.221742	2.385227	-0.337456
H	0.294091	3.045154	0.271382
H	4.461188	-1.949520	1.018999
H	2.939274	-2.023236	0.117884
H	2.944628	-1.490591	1.816260
H	2.034741	-0.359021	-3.481166
H	3.659832	-0.446346	-2.773318
H	2.889623	1.135195	-3.056564

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	1.729249
P2	O3	1.610992
P2	O7	1.474310
P2	O5	1.579546
P2	O6	1.589183
O3	C15	1.371835
O4	C11	1.228647
O5	C17	1.436729
O6	C18	1.435675
N8	C9	1.459030
N8	C10	1.457963
N8	C11	1.336814
C9	H20	1.089078
C9	C12	1.519119
C9	H19	1.089646
C10	H21	1.092364
C10	H22	1.088491
C10	C13	1.517938
C11	C14	1.499255
C12	H25	1.089783
C12	H24	1.090130
C12	H23	1.090783
C13	H26	1.090310
C13	H28	1.089049
C13	H27	1.089949
C14	C15	1.330196
C15	C16	1.487942
C16	H29	1.091519
C16	H31	1.090654
C16	H30	1.086420
C17	H32	1.086346
C17	H34	1.088515
C17	H33	1.089517
C18	H37	1.089195
C18	H35	1.086809
C18	H36	1.089831

Solvation input


CPCM Dielectric	-0.04747306Eh
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	-1625.17319719	Eh
Nuclear Repulsion	1820.23449429	Eh
Electronic Energy	-3445.40769149	Eh
One Electron Energy	-5852.90010901	Eh
Two Electron Energy	2407.49241752	Eh
Potential Energy	-3245.27326914	Eh
Kinetic Energy	1620.10007195	Eh
Virial Ratio	2.00313137
Dispersion correction	-0.019368369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.60488	17.97682	-0.62806
y	-5.64871	2.69186	-2.95684
z	-18.62470	15.66538	-2.95933
μ [Debye]			10.75243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17319719	Eh
Final Single Point Energy	-1625.19256556
CPCM Dielectric	-0.04747306	Eh
Nuclear Repulsion	1820.23449429	Eh
Dispersion correction	-0.019368369	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License