Phosphamidon_E_CONF122_water

Title:	Phosphamidon_E_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381104
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_CONF122_water
Cl	-2.315362	-2.160556	1.092455
P	2.216489	-0.131691	-0.938825
O	0.697264	-0.176234	-0.406407
O	-0.961239	0.755743	2.181190
O	2.551877	1.397607	-0.719809
O	2.972921	-0.965940	0.179256
O	2.429433	-0.548957	-2.337161
N	-2.227741	1.193739	0.356693
C	-2.537794	2.543581	0.815555
C	-2.857234	0.771246	-0.889755
C	-1.447425	0.412100	1.105870
C	-3.722929	2.586979	1.762895
C	-2.132598	1.259238	-2.129835
C	-1.172471	-0.969852	0.587653
C	-0.084647	-1.270368	-0.117210
C	0.317794	-2.603187	-0.631794
C	2.547382	2.012630	0.578573
C	4.179760	-1.688919	-0.112675
H	-1.655268	2.977479	1.284060
H	-2.744354	3.147140	-0.068216
H	-2.946495	-0.312602	-0.912412
H	-3.879452	1.153901	-0.879908
H	-3.943889	3.620301	2.031099
H	-4.615862	2.165475	1.299549
H	-3.522653	2.038144	2.682649
H	-2.685125	0.954813	-3.018780
H	-2.051786	2.346664	-2.148361
H	-1.128711	0.842016	-2.199631
H	-0.467763	-3.336256	-0.472361
H	0.518429	-2.558039	-1.702817
H	1.216788	-2.971330	-0.135051
H	3.324529	1.588167	1.212547
H	1.578732	1.908480	1.066992
H	2.752770	3.067412	0.420688
H	4.422783	-2.254142	0.782399
H	4.997621	-1.006290	-0.338705
H	4.035710	-2.378281	-0.942765

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	1.725920
P2	O6	1.586904
P2	O7	1.474720
P2	O3	1.610434
P2	O5	1.580888
O3	C15	1.375554
O4	C11	1.229138
O5	C17	1.436687
O6	C18	1.436796
N8	C11	1.334586
N8	C10	1.458902
N8	C9	1.459027
C9	H20	1.089955
C9	H19	1.089319
C9	C12	1.517854
C10	C13	1.516915
C10	H22	1.091536
C10	H21	1.087753
C11	C14	1.501313
C12	H24	1.090727
C12	H25	1.089623
C12	H23	1.090189
C13	H27	1.090582
C13	H26	1.090038
C13	H28	1.089374
C14	C15	1.330602
C15	C16	1.484305
C16	H30	1.090588
C16	H29	1.086236
C16	H31	1.091088
C17	H34	1.086129
C17	H32	1.089059
C17	H33	1.089809
C18	H36	1.089022
C18	H35	1.086138
C18	H37	1.088586

Solvation input


CPCM Dielectric	-0.04422632Eh
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	-1625.17175503	Eh
Nuclear Repulsion	1833.44397024	Eh
Electronic Energy	-3458.61572527	Eh
One Electron Energy	-5879.98130768	Eh
Two Electron Energy	2421.36558241	Eh
Potential Energy	-3245.26481899	Eh
Kinetic Energy	1620.09306396	Eh
Virial Ratio	2.00313481
Dispersion correction	-0.019679925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54673	4.41062	-0.13611
y	13.80480	-13.64650	0.15830
z	-2.89927	2.65671	-0.24256
μ [Debye]			0.81346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17175503	Eh
Final Single Point Energy	-1625.19143496
CPCM Dielectric	-0.04422632	Eh
Nuclear Repulsion	1833.44397024	Eh
Dispersion correction	-0.019679925	Eh

Report data

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