Phosphamidon_E_CONF70_water

Title:	Phosphamidon_E_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381094
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_CONF70_water
Cl	-2.492046	-1.789719	-1.558789
P	2.121747	-0.379817	0.012319
O	0.671556	-0.832414	0.569719
O	-1.137046	1.177600	-1.622410
O	1.799190	0.914439	-0.845565
O	2.798395	0.135275	1.341181
O	2.890090	-1.436935	-0.671456
N	-1.988283	1.056846	0.469827
C	-2.106135	2.510739	0.554309
C	-2.486684	0.282915	1.600894
C	-1.451795	0.524543	-0.630213
C	-0.797188	3.213037	0.873533
C	-1.688167	0.458940	2.878721
C	-1.265193	-0.964309	-0.668265
C	-0.210548	-1.601012	-0.168979
C	0.096566	-3.052105	-0.236774
C	2.223176	1.059096	-2.209389
C	2.372011	1.307942	2.053681
H	-2.522071	2.891490	-0.379038
H	-2.840939	2.726941	1.329095
H	-3.521474	0.586710	1.772312
H	-2.519520	-0.769853	1.330502
H	-0.043195	3.042307	0.106552
H	-0.968780	4.288182	0.933392
H	-0.389776	2.887501	1.830139
H	-1.678456	1.494599	3.218714
H	-2.144952	-0.138522	3.667940
H	-0.658506	0.124430	2.762108
H	-0.776660	-3.636219	-0.513686
H	0.880482	-3.256098	-0.967356
H	0.448797	-3.403162	0.733205
H	3.294954	0.899598	-2.311103
H	1.987832	2.079971	-2.495136
H	1.685979	0.370899	-2.859142
H	2.502478	2.202702	1.447202
H	3.005065	1.379420	2.933571
H	1.333264	1.224001	2.370544

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	1.726124
P2	O6	1.577671
P2	O3	1.618207
P2	O7	1.474923
P2	O5	1.585909
O3	C15	1.383664
O4	C11	1.228823
O5	C17	1.435516
O6	C18	1.436874
N8	C9	1.461106
N8	C11	1.334636
N8	C10	1.458316
C9	C12	1.519365
C9	H19	1.090464
C9	H20	1.089483
C10	H21	1.092001
C10	H22	1.087433
C10	C13	1.517055
C11	C14	1.500983
C12	H25	1.089520
C12	H24	1.090396
C12	H23	1.088997
C13	H28	1.088897
C13	H27	1.090174
C13	H26	1.090082
C14	C15	1.329268
C15	C16	1.484785
C16	H30	1.090820
C16	H31	1.090031
C16	H29	1.086459
C17	H32	1.088344
C17	H33	1.085921
C17	H34	1.088290
C18	H35	1.088776
C18	H36	1.086312
C18	H37	1.089240

Solvation input


CPCM Dielectric	-0.04424000Eh
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	-1625.17041792	Eh
Nuclear Repulsion	1890.58374249	Eh
Electronic Energy	-3515.75416042	Eh
One Electron Energy	-5994.36249769	Eh
Two Electron Energy	2478.60833727	Eh
Potential Energy	-3245.27792726	Eh
Kinetic Energy	1620.10750933	Eh
Virial Ratio	2.00312504
Dispersion correction	-0.022390320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.94601	-0.24104	-1.18705
y	16.86956	-15.55983	1.30973
z	16.27915	-13.68167	2.59749
μ [Debye]			7.98602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17041792	Eh
Final Single Point Energy	-1625.19280824
CPCM Dielectric	-0.04424	Eh
Nuclear Repulsion	1890.58374249	Eh
Dispersion correction	-0.022390320	Eh

Report data

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