Phosphamidon_E_CONF118_water

Title:	Phosphamidon_E_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381107
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_CONF118_water
Cl	-2.502072	-1.813729	1.016713
P	2.342484	-0.354491	0.119536
O	0.862955	-0.497851	-0.511894
O	-0.881602	1.177323	1.569308
O	3.163465	-1.310184	-0.842619
O	2.779269	1.087573	-0.368581
O	2.406547	-0.623897	1.570858
N	-2.054542	1.243334	-0.365229
C	-2.312716	2.673542	-0.219340
C	-2.616805	0.581215	-1.535969
C	-1.361959	0.615381	0.587996
C	-3.405586	3.011877	0.781006
C	-4.131576	0.491283	-1.522743
C	-1.178353	-0.867611	0.443590
C	-0.058400	-1.408827	-0.021508
C	0.287090	-2.844591	-0.154934
C	4.588677	-1.431597	-0.712153
C	2.493722	2.252580	0.425292
H	-1.383887	3.176404	0.054229
H	-2.584331	3.048316	-1.205721
H	-2.287265	1.133411	-2.418215
H	-2.187445	-0.413794	-1.627021
H	-3.148625	2.694357	1.790494
H	-3.553045	4.092031	0.801771
H	-4.355722	2.552063	0.511506
H	-4.601892	1.474419	-1.537681
H	-4.465602	-0.043642	-2.412005
H	-4.493963	-0.050448	-0.649257
H	1.091512	-3.122204	0.529631
H	-0.563908	-3.483527	0.063624
H	0.623762	-3.058416	-1.169820
H	4.908943	-2.145281	-1.465805
H	4.862498	-1.804438	0.274223
H	5.080547	-0.476492	-0.893088
H	2.913867	3.098793	-0.110376
H	2.959836	2.180987	1.406805
H	1.420323	2.398534	0.538444

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	1.725063
P2	O7	1.477504
P2	O6	1.583852
P2	O3	1.615011
P2	O5	1.585276
O3	C15	1.385370
O4	C11	1.228615
O5	C17	1.436312
O6	C18	1.438406
N8	C9	1.460627
N8	C11	1.335153
N8	C10	1.457797
C9	H19	1.091070
C9	H20	1.089577
C9	C12	1.519713
C10	C13	1.517496
C10	H21	1.091730
C10	H22	1.087512
C11	C14	1.501276
C12	H25	1.089412
C12	H23	1.088997
C12	H24	1.090371
C13	H28	1.089851
C13	H27	1.090186
C13	H26	1.089943
C14	C15	1.327978
C15	C16	1.482762
C16	H29	1.092151
C16	H30	1.086372
C16	H31	1.090442
C17	H32	1.086235
C17	H33	1.089461
C17	H34	1.089449
C18	H36	1.088924
C18	H37	1.089170
C18	H35	1.086066

Solvation input


CPCM Dielectric	-0.04669404Eh
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	-1625.17217352	Eh
Nuclear Repulsion	1829.13998684	Eh
Electronic Energy	-3454.31216036	Eh
One Electron Energy	-5872.33888060	Eh
Two Electron Energy	2418.02672024	Eh
Potential Energy	-3245.27208165	Eh
Kinetic Energy	1620.09990814	Eh
Virial Ratio	2.00313083
Dispersion correction	-0.019411494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.05552	6.97553	-0.07999
y	13.95333	-13.60384	0.34950
z	-9.89458	6.80181	-3.09277
μ [Debye]			7.91385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17217352	Eh
Final Single Point Energy	-1625.19158501
CPCM Dielectric	-0.04669404	Eh
Nuclear Repulsion	1829.13998684	Eh
Dispersion correction	-0.019411494	Eh

Report data

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