Phosphamidon_Z_CONF137_gas

Title:	Phosphamidon_Z_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381072
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_Z_CONF137_gas
Cl	-0.551227	-0.290144	1.960977
P	2.683849	0.306504	-0.119092
O	1.323438	-0.552273	-0.257388
O	-2.304756	1.954288	0.014780
O	2.487150	0.987066	1.298300
O	3.721195	-0.860099	0.189476
O	3.009141	1.190479	-1.247222
N	-3.190735	-0.120541	-0.152752
C	-4.524204	0.411920	-0.380724
C	-3.050726	-1.564433	-0.117212
C	-2.173539	0.749117	0.043259
C	-5.276513	0.681575	0.913295
C	-2.885126	-2.183596	-1.496668
C	-0.824231	0.142016	0.314059
C	0.125050	0.017754	-0.607564
C	-0.029978	0.384752	-2.044039
C	3.251871	2.129972	1.668624
C	4.273367	-1.615025	-0.882655
H	-4.446554	1.326970	-0.966184
H	-5.069372	-0.309397	-0.993018
H	-2.213072	-1.844089	0.518315
H	-3.939045	-1.971889	0.372080
H	-5.363968	-0.219497	1.521668
H	-4.768579	1.443584	1.501910
H	-6.284878	1.037432	0.700356
H	-3.717113	-1.932007	-2.155297
H	-1.965844	-1.838664	-1.969016
H	-2.837432	-3.270178	-1.423867
H	0.656536	1.188621	-2.310034
H	0.206737	-0.469725	-2.680382
H	-1.039617	0.715064	-2.273155
H	4.283141	1.854572	1.893642
H	2.791360	2.536113	2.565341
H	3.245632	2.888293	0.886174
H	5.055737	-2.240150	-0.459496
H	4.704620	-0.969171	-1.647851
H	3.519904	-2.258445	-1.340327

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	1.724422
P2	O5	1.584568
P2	O7	1.469661
P2	O6	1.591309
P2	O3	1.614727
O3	C15	1.372475
O4	C11	1.212628
O5	C17	1.424139
O6	C18	1.422769
N8	C11	1.352558
N8	C9	1.453831
N8	C10	1.451099
C9	H19	1.089087
C9	C12	1.520910
C9	H20	1.091975
C10	H21	1.088010
C10	H22	1.092949
C10	C13	1.521080
C11	C14	1.504173
C12	H24	1.088633
C12	H25	1.090311
C12	H23	1.090732
C13	H28	1.090062
C13	H26	1.090546
C13	H27	1.089573
C14	C15	1.328896
C15	C16	1.490698
C16	H29	1.090073
C16	H30	1.091374
C16	H31	1.086725
C17	H32	1.090869
C17	H33	1.086794
C17	H34	1.089641
C18	H36	1.090244
C18	H37	1.091403
C18	H35	1.087174

Total SCF energy

	Value	Units
Total Energy	-1625.15508482	Eh
Nuclear Repulsion	1808.70284520	Eh
Electronic Energy	-3433.85793002	Eh
One Electron Energy	-5830.12751863	Eh
Two Electron Energy	2396.26958860	Eh
Potential Energy	-3245.33696151	Eh
Kinetic Energy	1620.18187668	Eh
Virial Ratio	2.00306954
Dispersion correction	-0.018368947	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.66588	17.49842	-0.16746
y	-5.29508	3.85093	-1.44416
z	-11.54199	11.28542	-0.25657
μ [Debye]			3.75246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15508482	Eh
Final Single Point Energy	-1625.17345377
Nuclear Repulsion	1808.7028452	Eh
Dispersion correction	-0.018368947	Eh

Report data

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