Phosphamidon_Z_CONF161_water

Title:	Phosphamidon_Z_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395866
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_CONF161_water
Cl	-0.538210	-1.820195	1.210067
P	2.785121	0.724293	0.093145
O	1.413902	0.199137	0.757450
O	-2.705531	0.994071	1.575041
O	3.798378	-0.397941	0.550383
O	2.463143	0.524232	-1.449316
O	3.249578	2.061965	0.503419
N	-3.091495	-0.341882	-0.205790
C	-4.504737	0.021958	-0.224673
C	-2.613852	-1.134346	-1.332201
C	-2.299954	0.208877	0.720759
C	-4.770981	1.326791	-0.954332
C	-3.042260	-2.589685	-1.277683
C	-0.853746	-0.187825	0.729477
C	0.147867	0.668232	0.529780
C	-0.017927	2.089865	0.121827
C	3.602184	-1.792528	0.269248
C	3.220492	1.221170	-2.452160
H	-5.045152	-0.789722	-0.710386
H	-4.878220	0.069751	0.797332
H	-2.993833	-0.672036	-2.246430
H	-1.529773	-1.060058	-1.392545
H	-5.843852	1.517289	-0.988432
H	-4.297448	2.172729	-0.457081
H	-4.408541	1.287908	-1.982278
H	-4.127160	-2.697205	-1.281099
H	-2.661487	-3.111666	-2.155556
H	-2.653877	-3.091216	-0.392534
H	0.463147	2.286172	-0.837643
H	-1.064788	2.355344	0.009738
H	0.422056	2.757397	0.863469
H	4.522272	-2.297346	0.549249
H	3.412036	-1.963360	-0.789747
H	2.778956	-2.193895	0.858804
H	4.261285	0.899403	-2.450151
H	3.169142	2.298930	-2.305389
H	2.771036	0.968877	-3.408360

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	1.730653
P2	O7	1.474249
P2	O6	1.588358
P2	O5	1.579609
P2	O3	1.611624
O3	C15	1.369207
O4	C11	1.229154
O5	C17	1.436106
O6	C18	1.437009
N8	C9	1.459448
N8	C10	1.457719
N8	C11	1.337298
C9	C12	1.518512
C9	H20	1.089159
C9	H19	1.089399
C10	H22	1.088296
C10	H21	1.092671
C10	C13	1.518064
C11	C14	1.499655
C12	H25	1.090664
C12	H23	1.090186
C12	H24	1.089543
C13	H26	1.090220
C13	H28	1.088974
C13	H27	1.090006
C14	C15	1.332644
C15	C16	1.488272
C16	H29	1.091124
C16	H31	1.090512
C16	H30	1.085800
C17	H32	1.086188
C17	H33	1.089408
C17	H34	1.089209
C18	H35	1.089398
C18	H36	1.088919
C18	H37	1.086269

Solvation input


CPCM Dielectric	-0.04748661Eh
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	-1625.17298501	Eh
Nuclear Repulsion	1800.76111927	Eh
Electronic Energy	-3425.93410428	Eh
One Electron Energy	-5814.17840744	Eh
Two Electron Energy	2388.24430317	Eh
Potential Energy	-3245.26164881	Eh
Kinetic Energy	1620.08866380	Eh
Virial Ratio	2.00313830
Dispersion correction	-0.018619459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.47109	17.97317	-0.49792
y	0.45396	-2.43335	-1.97939
z	-19.33405	15.48955	-3.84451
μ [Debye]			11.06372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17298501	Eh
Final Single Point Energy	-1625.19160447
CPCM Dielectric	-0.04748661	Eh
Nuclear Repulsion	1800.76111927	Eh
Dispersion correction	-0.018619459	Eh

Report data

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