Phosphamidon_Z_CONF188_water

Title:	Phosphamidon_Z_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395850
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_CONF188_water
Cl	-0.354995	-1.085285	1.846823
P	2.645206	0.650173	-0.517962
O	1.430799	0.731831	0.553170
O	-2.791674	1.365472	1.289343
O	3.704467	-0.185710	0.306451
O	2.167013	-0.335115	-1.653446
O	3.073821	1.958510	-1.047524
N	-2.971351	-0.436128	-0.067732
C	-4.420882	-0.292085	-0.152552
C	-2.365973	-1.443770	-0.931710
C	-2.279157	0.432380	0.676091
C	-4.860556	0.712007	-1.202804
C	-2.551117	-2.867324	-0.438358
C	-0.801356	0.208705	0.788845
C	0.122688	0.986967	0.230906
C	-0.163006	2.115307	-0.695929
C	4.439978	0.405598	1.391110
C	1.833421	-1.716364	-1.441442
H	-4.833613	-1.273925	-0.382963
H	-4.810809	-0.018317	0.826961
H	-2.813656	-1.335772	-1.922178
H	-1.307304	-1.222800	-1.059439
H	-4.504783	1.716472	-0.975331
H	-4.496956	0.436465	-2.193321
H	-5.949368	0.744618	-1.246210
H	-2.078687	-3.023271	0.530117
H	-3.604313	-3.135468	-0.350906
H	-2.096814	-3.557448	-1.149404
H	-1.228106	2.321231	-0.759803
H	0.336773	3.023789	-0.359205
H	0.184829	1.893698	-1.706694
H	5.238846	-0.286479	1.640157
H	3.796896	0.542553	2.259374
H	4.873113	1.361892	1.100131
H	2.739872	-2.315458	-1.375586
H	1.255523	-2.031597	-2.305598
H	1.236381	-1.861492	-0.541628

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	1.730019
P2	O7	1.475091
P2	O3	1.621350
P2	O5	1.581262
P2	O6	1.577588
O3	C15	1.371168
O4	C11	1.228581
O5	C17	1.437744
O6	C18	1.436690
N8	C9	1.459138
N8	C10	1.458864
N8	C11	1.336679
C9	H20	1.089237
C9	C12	1.518072
C9	H19	1.089700
C10	C13	1.517953
C10	H21	1.092296
C10	H22	1.089001
C11	C14	1.498880
C12	H23	1.089618
C12	H25	1.090165
C12	H24	1.090528
C13	H26	1.088785
C13	H27	1.090308
C13	H28	1.090068
C14	C15	1.330731
C15	C16	1.487883
C16	H30	1.090184
C16	H31	1.091671
C16	H29	1.086703
C17	H33	1.089125
C17	H32	1.085903
C17	H34	1.089391
C18	H37	1.089580
C18	H36	1.086326
C18	H35	1.088533

Solvation input


CPCM Dielectric	-0.04715405Eh
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	-1625.17243021	Eh
Nuclear Repulsion	1825.14013606	Eh
Electronic Energy	-3450.31256627	Eh
One Electron Energy	-5862.49195890	Eh
Two Electron Energy	2412.17939263	Eh
Potential Energy	-3245.26400898	Eh
Kinetic Energy	1620.09157877	Eh
Virial Ratio	2.00313615
Dispersion correction	-0.020008736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64211	18.15355	-0.48856
y	-6.93987	3.96586	-2.97401
z	-11.81204	10.73450	-1.07754
μ [Debye]			8.13554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17243021	Eh
Final Single Point Energy	-1625.19243894
CPCM Dielectric	-0.04715405	Eh
Nuclear Repulsion	1825.14013606	Eh
Dispersion correction	-0.020008736	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License