Phosphamidon_E_CONF62_water

Title:	Phosphamidon_E_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381096
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_CONF62_water
Cl	-1.995007	-2.010588	1.559586
P	2.128424	0.280775	-0.613116
O	0.618463	-0.257614	-0.772852
O	-1.095105	1.133962	1.815545
O	2.559055	0.020291	0.889946
O	2.933810	-0.830048	-1.406216
O	2.224131	1.670007	-1.100783
N	-2.191892	1.081836	-0.160693
C	-2.496444	2.507686	-0.091193
C	-2.683715	0.369886	-1.334135
C	-1.449702	0.534262	0.802434
C	-1.370542	3.354817	-0.658205
C	-4.127075	-0.072897	-1.181961
C	-1.043072	-0.902244	0.645971
C	0.030643	-1.276070	-0.043194
C	0.594707	-2.638822	-0.196546
C	2.445615	1.025649	1.910829
C	4.364503	-0.753244	-1.513242
H	-3.413438	2.676020	-0.654725
H	-2.713295	2.787784	0.938067
H	-2.579082	1.037299	-2.190646
H	-2.053385	-0.490694	-1.541979
H	-0.438173	3.201112	-0.114725
H	-1.192353	3.120235	-1.708057
H	-1.628416	4.411709	-0.590815
H	-4.234402	-0.783833	-0.362407
H	-4.791730	0.770056	-0.990864
H	-4.462981	-0.560957	-2.096699
H	1.565024	-2.724769	0.295766
H	-0.060723	-3.389527	0.236115
H	0.732406	-2.875036	-1.252007
H	2.717262	2.010240	1.534274
H	3.134666	0.744462	2.701994
H	1.432401	1.050658	2.303682
H	4.670571	-1.560033	-2.172801
H	4.835390	-0.887827	-0.540158
H	4.676215	0.198012	-1.943145

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	1.723165
P2	O3	1.611012
P2	O5	1.585084
P2	O7	1.475447
P2	O6	1.584797
O3	C15	1.383902
O4	C11	1.229542
O5	C17	1.437294
O6	C18	1.436745
N8	C9	1.459668
N8	C11	1.333528
N8	C10	1.457988
C9	H20	1.088511
C9	C12	1.518812
C9	H19	1.089396
C10	H21	1.090871
C10	H22	1.086790
C10	C13	1.517400
C11	C14	1.501126
C12	H23	1.090095
C12	H24	1.090399
C12	H25	1.089982
C13	H27	1.090346
C13	H28	1.089854
C13	H26	1.090238
C14	C15	1.329495
C15	C16	1.482828
C16	H29	1.091455
C16	H30	1.086435
C16	H31	1.090301
C17	H32	1.088579
C17	H33	1.086186
C17	H34	1.086997
C18	H36	1.089376
C18	H35	1.086096
C18	H37	1.089435

Solvation input


CPCM Dielectric	-0.04140862Eh
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	-1625.17125139	Eh
Nuclear Repulsion	1853.90194035	Eh
Electronic Energy	-3479.07319174	Eh
One Electron Energy	-5921.45732880	Eh
Two Electron Energy	2442.38413706	Eh
Potential Energy	-3245.27517576	Eh
Kinetic Energy	1620.10392437	Eh
Virial Ratio	2.00312778
Dispersion correction	-0.020401970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.09601	3.39527	0.29925
y	9.89163	-11.35728	-1.46564
z	-9.02857	7.86140	-1.16717
μ [Debye]			4.82269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17125139	Eh
Final Single Point Energy	-1625.19165336
CPCM Dielectric	-0.04140862	Eh
Nuclear Repulsion	1853.90194035	Eh
Dispersion correction	-0.020401970	Eh

Report data

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