Phosphamidon_E_CONF109_gas

Title:	Phosphamidon_E_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381176
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_CONF109_gas
Cl	-1.887055	-2.041310	1.699945
P	2.200810	0.306517	-0.438746
O	0.701768	-0.290968	-0.661143
O	-0.945568	1.189975	1.787864
O	2.529299	0.069415	1.089599
O	3.163927	-0.808386	-1.055956
O	2.285164	1.654631	-1.006063
N	-2.252850	0.969921	-0.039346
C	-2.601170	2.383890	0.006102
C	-2.827869	0.161097	-1.096428
C	-1.384546	0.509382	0.880933
C	-1.516734	3.299008	-0.545052
C	-2.297566	0.489640	-2.483865
C	-0.955873	-0.928932	0.768433
C	0.127003	-1.290433	0.087309
C	0.728683	-2.647106	-0.007541
C	2.340870	1.095420	2.072879
C	3.320023	-0.881146	-2.467635
H	-3.523830	2.507170	-0.564204
H	-2.828670	2.658060	1.036720
H	-2.650975	-0.889818	-0.876665
H	-3.913243	0.294810	-1.073131
H	-0.588321	3.193826	0.012156
H	-1.301466	3.088526	-1.591504
H	-1.836790	4.338797	-0.470797
H	-2.552289	1.504743	-2.788467
H	-1.214543	0.386892	-2.523724
H	-2.734720	-0.187961	-3.217833
H	1.694021	-2.685515	0.499519
H	0.084791	-3.396064	0.444496
H	0.893638	-2.920172	-1.050503
H	3.155317	1.000895	2.787106
H	1.385189	0.955970	2.570432
H	2.370519	2.088232	1.625192
H	4.087496	-1.626295	-2.661829
H	3.635921	0.075111	-2.884935
H	2.395558	-1.193626	-2.958048

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	1.724007
P2	O3	1.628980
P2	O5	1.581126
P2	O7	1.465051
P2	O6	1.597358
O3	C15	1.374578
O4	C11	1.215908
O5	C17	1.433538
O6	C18	1.422145
N8	C9	1.456949
N8	C11	1.346463
N8	C10	1.449919
C9	H20	1.090458
C9	C12	1.522240
C9	H19	1.091672
C10	H22	1.093828
C10	C13	1.521231
C10	H21	1.088122
C11	C14	1.505046
C12	H23	1.087885
C12	H25	1.090464
C12	H24	1.088901
C13	H27	1.088616
C13	H28	1.090392
C13	H26	1.090000
C14	C15	1.329373
C15	C16	1.487137
C16	H31	1.090663
C16	H29	1.091083
C16	H30	1.086219
C17	H34	1.089485
C17	H32	1.087373
C17	H33	1.086431
C18	H35	1.087186
C18	H37	1.092147
C18	H36	1.090118

Total SCF energy

	Value	Units
Total Energy	-1625.15468289	Eh
Nuclear Repulsion	1871.02909786	Eh
Electronic Energy	-3496.18378075	Eh
One Electron Energy	-5954.72629169	Eh
Two Electron Energy	2458.54251094	Eh
Potential Energy	-3245.31927626	Eh
Kinetic Energy	1620.16459337	Eh
Virial Ratio	2.00307999
Dispersion correction	-0.021200086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.08392	3.73474	-0.34918
y	10.32221	-11.27144	-0.94923
z	-14.79816	13.76351	-1.03465
μ [Debye]			3.67767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15468289	Eh
Final Single Point Energy	-1625.17588298
Nuclear Repulsion	1871.02909786	Eh
Dispersion correction	-0.021200086	Eh

Report data

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