Phosphamidon_E_CONF111_water

Title:	Phosphamidon_E_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381109
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_E_CONF111_water
Cl	-2.345398	-1.660109	1.587117
P	2.062239	-0.038137	0.060397
O	0.822356	-0.836347	-0.605871
O	-0.790637	1.282489	1.426955
O	3.302408	-0.479561	-0.825063
O	1.786277	1.424410	-0.476317
O	2.185834	-0.237738	1.517923
N	-1.907855	1.071621	-0.530887
C	-2.065791	2.516326	-0.663239
C	-2.531813	0.246446	-1.558837
C	-1.263945	0.587756	0.529938
C	-3.285788	3.043355	0.070471
C	-1.738935	0.187161	-2.851357
C	-1.119406	-0.902734	0.638091
C	-0.070186	-1.565033	0.165428
C	0.270488	-2.998201	0.316873
C	3.928171	-1.751547	-0.589538
C	2.351835	2.563482	0.195657
H	-1.159180	3.009302	-0.312635
H	-2.145632	2.739861	-1.726734
H	-2.692279	-0.758821	-1.174135
H	-3.524894	0.658763	-1.747866
H	-3.381963	4.116482	-0.095171
H	-4.199234	2.568172	-0.289567
H	-3.213621	2.875505	1.144833
H	-1.577553	1.178544	-3.275007
H	-0.767495	-0.282075	-2.704928
H	-2.288333	-0.399314	-3.587288
H	0.394930	-3.462856	-0.662341
H	1.216561	-3.103647	0.853700
H	-0.492129	-3.547291	0.862223
H	4.760444	-1.822291	-1.284439
H	3.235148	-2.571516	-0.780439
H	4.305908	-1.820596	0.429774
H	2.032352	3.437863	-0.363867
H	3.440406	2.519754	0.198065
H	1.984063	2.636430	1.217480

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	1.725492
P2	O3	1.618135
P2	O5	1.586478
P2	O6	1.582170
P2	O7	1.476312
O3	C15	1.386548
O4	C11	1.229355
O5	C17	1.437011
O6	C18	1.438364
N8	C11	1.331952
N8	C10	1.458396
N8	C9	1.459326
C9	H19	1.089905
C9	H20	1.089662
C9	C12	1.518052
C10	H21	1.088259
C10	H22	1.091763
C10	C13	1.517491
C11	C14	1.501382
C12	H23	1.090086
C12	H25	1.089787
C12	H24	1.090784
C13	H27	1.088724
C13	H26	1.090121
C13	H28	1.089672
C14	C15	1.327747
C15	C16	1.480866
C16	H30	1.092866
C16	H31	1.086504
C16	H29	1.090986
C17	H32	1.086541
C17	H33	1.090446
C17	H34	1.089243
C18	H36	1.089452
C18	H37	1.088439
C18	H35	1.086130

Solvation input


CPCM Dielectric	-0.05023954Eh
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	-1625.17187631	Eh
Nuclear Repulsion	1872.66262037	Eh
Electronic Energy	-3497.83449668	Eh
One Electron Energy	-5959.74796314	Eh
Two Electron Energy	2461.91346646	Eh
Potential Energy	-3245.28454916	Eh
Kinetic Energy	1620.11267285	Eh
Virial Ratio	2.00312275
Dispersion correction	-0.020606023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.43990	2.32818	-0.11172
y	9.52385	-10.17034	-0.64649
z	-15.11328	12.09557	-3.01771
μ [Debye]			7.84958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17187631	Eh
Final Single Point Energy	-1625.19248234
CPCM Dielectric	-0.05023954	Eh
Nuclear Repulsion	1872.66262037	Eh
Dispersion correction	-0.020606023	Eh

Report data

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