Phosphamidon_Z_CONF169_water

Title:	Phosphamidon_Z_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395861
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_CONF169_water
Cl	-0.623406	0.351555	2.130177
P	2.779686	0.473982	-0.439243
O	1.352309	-0.080092	0.090367
O	-2.591354	1.913171	-0.126596
O	3.683501	0.179726	0.825509
O	3.299868	-0.558714	-1.512964
O	2.736782	1.853276	-0.959242
N	-3.142336	-0.284562	-0.070348
C	-4.543400	-0.021599	-0.380023
C	-2.778205	-1.682346	0.139946
C	-2.286309	0.734189	0.037645
C	-5.379290	0.211101	0.865406
C	-2.450760	-2.415846	-1.146270
C	-0.876935	0.392881	0.419248
C	0.125415	0.224532	-0.437700
C	-0.009342	0.290768	-1.918421
C	3.548785	0.965055	2.022699
C	3.426065	-1.966275	-1.253313
H	-4.612717	0.830393	-1.054412
H	-4.922615	-0.882380	-0.931244
H	-1.944058	-1.750747	0.835317
H	-3.621505	-2.160723	0.640230
H	-5.329645	-0.642154	1.543036
H	-5.050520	1.097558	1.407923
H	-6.424007	0.355094	0.589292
H	-2.275536	-3.470667	-0.934457
H	-3.269550	-2.353897	-1.864142
H	-1.553250	-2.015498	-1.616606
H	0.423698	-0.595029	-2.385180
H	-1.050902	0.353646	-2.223730
H	0.500763	1.168109	-2.320064
H	2.606233	0.746937	2.523310
H	3.608670	2.030448	1.802852
H	4.374333	0.687470	2.671240
H	4.277357	-2.160063	-0.603239
H	3.591941	-2.443816	-2.214487
H	2.520163	-2.374109	-0.806642

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	1.730105
P2	O7	1.474684
P2	O5	1.582108
P2	O3	1.620151
P2	O6	1.577950
O3	C15	1.370007
O4	C11	1.228831
O5	C17	1.438108
O6	C18	1.436862
N8	C11	1.335027
N8	C9	1.458776
N8	C10	1.459663
C9	H19	1.088805
C9	C12	1.517878
C9	H20	1.090226
C10	H21	1.088127
C10	H22	1.091001
C10	C13	1.516441
C11	C14	1.499482
C12	H24	1.090055
C12	H25	1.090141
C12	H23	1.090730
C13	H26	1.090053
C13	H27	1.090686
C13	H28	1.089504
C14	C15	1.329439
C15	C16	1.488315
C16	H31	1.091445
C16	H29	1.090882
C16	H30	1.087205
C17	H32	1.089308
C17	H34	1.085904
C17	H33	1.089487
C18	H37	1.089267
C18	H36	1.086009
C18	H35	1.088507

Solvation input


CPCM Dielectric	-0.05003558Eh
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	-1625.17384410	Eh
Nuclear Repulsion	1804.50494888	Eh
Electronic Energy	-3429.67879298	Eh
One Electron Energy	-5821.70873804	Eh
Two Electron Energy	2392.02994506	Eh
Potential Energy	-3245.27028825	Eh
Kinetic Energy	1620.09644415	Eh
Virial Ratio	2.00313401
Dispersion correction	-0.019155729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70177	18.20763	-0.49414
y	-14.79772	10.55819	-4.23953
z	-7.60837	7.86344	0.25507
μ [Debye]			10.86834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1738441	Eh
Final Single Point Energy	-1625.19299983
CPCM Dielectric	-0.05003558	Eh
Nuclear Repulsion	1804.50494888	Eh
Dispersion correction	-0.019155729	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License