Phosphamidon_E_CONF89_water

Title:	Phosphamidon_E_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381085
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_CONF89_water
Cl	-2.306045	-2.269087	0.798626
P	2.372426	-0.162057	-0.607804
O	0.757229	-0.220515	-0.500280
O	-0.947489	0.556727	2.109690
O	2.612251	1.378460	-0.341290
O	2.948857	-0.877309	0.674191
O	2.913991	-0.737532	-1.852823
N	-2.131678	1.131581	0.270392
C	-2.348639	2.486523	0.766869
C	-2.653874	0.835913	-1.058433
C	-1.396219	0.287383	0.997183
C	-1.204491	3.420783	0.410322
C	-4.136643	0.509821	-1.056414
C	-1.126582	-1.070849	0.417432
C	-0.013858	-1.337509	-0.260980
C	0.427741	-2.638223	-0.821096
C	2.248158	2.374475	-1.313330
C	2.670015	-0.457198	2.019892
H	-3.279348	2.852017	0.332955
H	-2.502324	2.457933	1.844450
H	-2.462323	1.707019	-1.687799
H	-2.092229	0.016147	-1.501043
H	-0.262516	3.089725	0.848794
H	-1.073017	3.489860	-0.670479
H	-1.413593	4.423594	0.783481
H	-4.345915	-0.384113	-0.469462
H	-4.732342	1.329559	-0.653439
H	-4.473098	0.328020	-2.077193
H	-0.324376	-3.406643	-0.667147
H	0.610933	-2.552327	-1.892757
H	1.349303	-2.984131	-0.349212
H	1.165412	2.431365	-1.425226
H	2.707171	2.164768	-2.278855
H	2.619008	3.324339	-0.938584
H	3.030278	-1.248978	2.670268
H	1.602893	-0.318862	2.186432
H	3.200306	0.465643	2.248951

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	1.724012
P2	O3	1.619827
P2	O5	1.581688
P2	O7	1.474631
P2	O6	1.577140
O3	C15	1.378229
O4	C11	1.229462
O5	C17	1.438566
O6	C18	1.437066
N8	C9	1.459256
N8	C11	1.334839
N8	C10	1.458041
C9	C12	1.519553
C9	H20	1.088861
C9	H19	1.089994
C10	H22	1.087826
C10	C13	1.518204
C10	H21	1.091613
C11	C14	1.501203
C12	H25	1.090230
C12	H24	1.090957
C12	H23	1.090493
C13	H26	1.089691
C13	H28	1.090066
C13	H27	1.090512
C14	C15	1.330227
C15	C16	1.483441
C16	H29	1.086209
C16	H31	1.091606
C16	H30	1.090594
C17	H34	1.086373
C17	H32	1.089998
C17	H33	1.089453
C18	H36	1.088863
C18	H35	1.086137
C18	H37	1.088720

Solvation input


CPCM Dielectric	-0.04308698Eh
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	-1625.17176859	Eh
Nuclear Repulsion	1854.25871005	Eh
Electronic Energy	-3479.43047863	Eh
One Electron Energy	-5921.19575671	Eh
Two Electron Energy	2441.76527808	Eh
Potential Energy	-3245.26184279	Eh
Kinetic Energy	1620.09007421	Eh
Virial Ratio	2.00313667
Dispersion correction	-0.020814623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.57197	7.01543	-1.55655
y	19.20107	-17.56981	1.63126
z	-4.63126	3.82713	-0.80413
μ [Debye]			6.08466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17176859	Eh
Final Single Point Energy	-1625.19258321
CPCM Dielectric	-0.04308698	Eh
Nuclear Repulsion	1854.25871005	Eh
Dispersion correction	-0.020814623	Eh

Report data

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