Phosphamidon_E_CONF103_water

Title:	Phosphamidon_E_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381115
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_CONF103_water
Cl	-2.544937	-1.882990	-1.532765
P	2.224299	-0.464698	0.344483
O	0.605327	-0.453878	0.290715
O	-1.257105	1.192400	-1.869418
O	2.735855	-0.543666	-1.145422
O	2.496877	1.034670	0.765947
O	2.797135	-1.535175	1.182018
N	-2.231141	1.135600	0.170123
C	-2.422572	2.584899	0.171624
C	-2.705498	0.404546	1.339593
C	-1.602968	0.574039	-0.863812
C	-1.158330	3.367242	0.484432
C	-1.943100	0.714650	2.613611
C	-1.331703	-0.900831	-0.796267
C	-0.207385	-1.401241	-0.291712
C	0.211128	-2.823675	-0.236530
C	2.448371	0.455766	-2.138246
C	2.212476	1.519202	2.088714
H	-2.832450	2.893937	-0.790731
H	-3.188424	2.803259	0.915261
H	-3.760263	0.652722	1.473793
H	-2.666068	-0.663416	1.138675
H	-0.756712	3.108717	1.464045
H	-0.378045	3.198408	-0.256531
H	-1.383666	4.434167	0.489453
H	-2.024911	1.764288	2.896310
H	-2.359578	0.125129	3.430650
H	-0.887073	0.462588	2.523720
H	-0.558036	-3.474085	-0.643150
H	1.122784	-2.995468	-0.811540
H	0.400386	-3.127160	0.793771
H	1.394616	0.729940	-2.143982
H	2.705244	0.018078	-3.098613
H	3.058403	1.341854	-1.972071
H	2.653064	0.874256	2.848222
H	1.137268	1.595277	2.248880
H	2.654851	2.508737	2.158996

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	1.725979
P2	O7	1.474967
P2	O3	1.619901
P2	O5	1.577258
P2	O6	1.581150
O3	C15	1.377396
O4	C11	1.230136
O5	C17	1.437780
O6	C18	1.437139
N8	C9	1.461888
N8	C10	1.458463
N8	C11	1.333782
C9	H19	1.090702
C9	C12	1.519282
C9	H20	1.089590
C10	C13	1.516752
C10	H21	1.091847
C10	H22	1.087412
C11	C14	1.501129
C12	H25	1.090473
C12	H23	1.089850
C12	H24	1.089209
C13	H28	1.089407
C13	H27	1.090203
C13	H26	1.090115
C14	C15	1.330066
C15	C16	1.483751
C16	H29	1.086272
C16	H31	1.090615
C16	H30	1.091451
C17	H32	1.088854
C17	H34	1.088533
C17	H33	1.086213
C18	H35	1.089461
C18	H36	1.089731
C18	H37	1.086193

Solvation input


CPCM Dielectric	-0.04339417Eh
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	-1625.17163041	Eh
Nuclear Repulsion	1867.65106515	Eh
Electronic Energy	-3492.82269556	Eh
One Electron Energy	-5947.86752408	Eh
Two Electron Energy	2455.04482852	Eh
Potential Energy	-3245.26110970	Eh
Kinetic Energy	1620.08947929	Eh
Virial Ratio	2.00313696
Dispersion correction	-0.021601260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83503	1.52096	-1.31407
y	18.17875	-16.75530	1.42344
z	14.27239	-12.56052	1.71186
μ [Debye]			6.57114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17163041	Eh
Final Single Point Energy	-1625.19323167
CPCM Dielectric	-0.04339417	Eh
Nuclear Repulsion	1867.65106515	Eh
Dispersion correction	-0.021601260	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License