Phosphamidon_E_CONF67_gas

Title:	Phosphamidon_E_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381166
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_CONF67_gas
Cl	-1.971268	-2.289108	-0.839393
P	2.195096	0.411734	0.621588
O	0.635684	0.078266	0.883937
O	-0.735780	0.633279	-2.046650
O	2.864843	-0.373248	1.840160
O	2.628579	-0.496618	-0.613161
O	2.453250	1.849467	0.522712
N	-2.278880	1.109520	-0.466908
C	-2.625427	2.362892	-1.118130
C	-3.016462	0.755995	0.731550
C	-1.322153	0.342728	-1.021968
C	-3.677435	2.185928	-2.202163
C	-2.494635	1.441601	1.984508
C	-1.003757	-0.953471	-0.326783
C	0.002991	-1.091243	0.530541
C	0.460477	-2.342221	1.192725
C	4.267856	-0.262127	2.050229
C	2.574376	0.001297	-1.956501
H	-2.985504	3.047883	-0.348418
H	-1.722942	2.807212	-1.534804
H	-4.064482	1.020491	0.567188
H	-3.003702	-0.324034	0.865711
H	-3.935231	3.149425	-2.642630
H	-3.308057	1.541318	-2.997983
H	-4.593840	1.748481	-1.803651
H	-1.460166	1.166657	2.181085
H	-2.539471	2.527762	1.898965
H	-3.095492	1.154809	2.847899
H	-0.252485	-3.148210	1.044569
H	1.421938	-2.668633	0.793702
H	0.586285	-2.180959	2.263182
H	4.826688	-0.762983	1.257842
H	4.486954	-0.749432	2.997157
H	4.581220	0.780887	2.106150
H	2.958682	1.019283	-2.013682
H	1.553723	-0.020037	-2.331635
H	3.202166	-0.654509	-2.554686

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	1.727071
P2	O5	1.596770
P2	O3	1.616104
P2	O7	1.464068
P2	O6	1.592990
O3	C15	1.375842
O4	C11	1.215823
O5	C17	1.422998
O6	C18	1.433673
N8	C11	1.345878
N8	C10	1.450968
N8	C9	1.454347
C9	H20	1.088814
C9	H19	1.091478
C9	C12	1.520909
C10	C13	1.520613
C10	H21	1.093306
C10	H22	1.088405
C11	C14	1.504922
C12	H24	1.088711
C12	H23	1.090319
C12	H25	1.090857
C13	H27	1.090447
C13	H26	1.088284
C13	H28	1.090286
C14	C15	1.329484
C15	C16	1.487524
C16	H29	1.086224
C16	H31	1.089822
C16	H30	1.090950
C17	H34	1.090506
C17	H33	1.087264
C17	H32	1.091342
C18	H35	1.089613
C18	H36	1.087618
C18	H37	1.087211

Total SCF energy

	Value	Units
Total Energy	-1625.15704392	Eh
Nuclear Repulsion	1844.94776295	Eh
Electronic Energy	-3470.10480687	Eh
One Electron Energy	-5902.61559783	Eh
Two Electron Energy	2432.51079096	Eh
Potential Energy	-3245.31902269	Eh
Kinetic Energy	1620.16197877	Eh
Virial Ratio	2.00308307
Dispersion correction	-0.019800601	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.21841	6.01849	-0.19992
y	10.92426	-11.66264	-0.73838
z	3.36163	-2.54603	0.81560
μ [Debye]			2.84224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15704392	Eh
Final Single Point Energy	-1625.17684452
Nuclear Repulsion	1844.94776295	Eh
Dispersion correction	-0.019800601	Eh

Report data

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