Phosphamidon_E_CONF130_gas

Title:	Phosphamidon_E_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381172
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_CONF130_gas
Cl	-2.595910	-1.751938	1.210225
P	2.306803	-0.235495	0.365440
O	0.801036	-0.411442	-0.197186
O	-1.081326	1.412944	1.463041
O	3.104359	-0.943105	-0.819555
O	2.603055	1.299681	0.084343
O	2.541332	-0.722458	1.730380
N	-2.311025	1.158275	-0.414646
C	-2.569112	2.587538	-0.482077
C	-2.768138	0.352264	-1.530783
C	-1.544125	0.697876	0.597182
C	-1.461342	3.354615	-1.189034
C	-4.263513	0.075615	-1.505267
C	-1.287154	-0.784002	0.635045
C	-0.101715	-1.303141	0.329778
C	0.320555	-2.726259	0.416814
C	4.523658	-1.022034	-0.754421
C	2.298172	2.283141	1.077691
H	-3.517045	2.732024	-1.003403
H	-2.705389	2.969792	0.528256
H	-2.499177	0.868079	-2.457413
H	-2.217242	-0.586528	-1.545326
H	-0.518686	3.260027	-0.652690
H	-1.308736	2.995875	-2.207609
H	-1.711740	4.414216	-1.246651
H	-4.549757	-0.514542	-2.376000
H	-4.541864	-0.480556	-0.612170
H	-4.849143	0.995003	-1.527706
H	0.798718	-3.037003	-0.513100
H	1.040983	-2.860914	1.225022
H	-0.524777	-3.381401	0.606593
H	4.978972	-0.038914	-0.883563
H	4.843641	-1.666539	-1.569506
H	4.859364	-1.451371	0.190572
H	2.681864	3.228658	0.702653
H	2.781257	2.047969	2.025629
H	1.223690	2.362445	1.236058

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	1.726434
P2	O3	1.617047
P2	O6	1.588567
P2	O7	1.468059
P2	O5	1.594058
O3	C15	1.373964
O4	C11	1.214585
O5	C17	1.422983
O6	C18	1.430695
N8	C9	1.453942
N8	C11	1.350518
N8	C10	1.450644
C9	H20	1.088789
C9	C12	1.521627
C9	H19	1.091437
C10	C13	1.520964
C10	H21	1.094097
C10	H22	1.088590
C11	C14	1.504470
C12	H24	1.090632
C12	H25	1.090309
C12	H23	1.088674
C13	H28	1.090294
C13	H27	1.088314
C13	H26	1.090136
C14	C15	1.329646
C15	C16	1.486994
C16	H31	1.086192
C16	H30	1.091031
C16	H29	1.090845
C17	H34	1.090890
C17	H33	1.087262
C17	H32	1.091107
C18	H35	1.087141
C18	H36	1.089616
C18	H37	1.088982

Total SCF energy

	Value	Units
Total Energy	-1625.15691788	Eh
Nuclear Repulsion	1832.77734653	Eh
Electronic Energy	-3457.93426441	Eh
One Electron Energy	-5878.32590511	Eh
Two Electron Energy	2420.39164070	Eh
Potential Energy	-3245.32479713	Eh
Kinetic Energy	1620.16787925	Eh
Virial Ratio	2.00307933
Dispersion correction	-0.019282599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.14359	3.17541	0.03182
y	13.11724	-12.94234	0.17489
z	-13.75807	12.06185	-1.69621
μ [Debye]			4.33504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15691788	Eh
Final Single Point Energy	-1625.17620048
Nuclear Repulsion	1832.77734653	Eh
Dispersion correction	-0.019282599	Eh

Report data

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