Phosphamidon_Z_CONF183_gas

Title:	Phosphamidon_Z_CONF183_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395989
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_CONF183_gas
Cl	-0.456927	-1.664068	1.195586
P	2.817175	0.873144	-0.077421
O	1.407489	0.056893	-0.112195
O	-2.499481	1.302928	1.234564
O	3.767029	-0.275572	0.478322
O	3.270017	0.970694	-1.594397
O	2.777881	2.159656	0.617207
N	-3.179080	-0.398245	-0.085885
C	-4.562994	0.033172	0.035381
C	-2.895380	-1.420492	-1.076053
C	-2.236658	0.324205	0.566329
C	-4.915167	1.180450	-0.900596
C	-3.328989	-2.816507	-0.657737
C	-0.815434	-0.143116	0.448051
C	0.153817	0.590445	-0.098744
C	-0.057804	1.912301	-0.756679
C	3.631930	-0.739530	1.819932
C	3.445827	-0.166222	-2.430849
H	-5.198724	-0.829001	-0.172913
H	-4.754408	0.321138	1.068103
H	-3.396149	-1.142975	-2.009514
H	-1.829910	-1.417034	-1.299599
H	-4.348489	2.074811	-0.649101
H	-4.716103	0.926264	-1.942736
H	-5.975089	1.422319	-0.819400
H	-2.817696	-3.128410	0.250639
H	-4.403112	-2.876209	-0.480730
H	-3.090902	-3.531945	-1.445208
H	0.383405	2.712395	-0.163376
H	0.414239	1.927021	-1.740442
H	-1.112755	2.135538	-0.882088
H	2.683708	-1.259871	1.960076
H	3.701750	0.082840	2.532218
H	4.449674	-1.433377	1.997021
H	3.627395	0.209127	-3.434864
H	2.557396	-0.799923	-2.447601
H	4.301716	-0.761616	-2.114333

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	1.732233
P2	O7	1.462589
P2	O6	1.586127
P2	O5	1.590793
P2	O3	1.629322
O3	C15	1.362554
O4	C11	1.213883
O5	C17	1.425983
O6	C18	1.422371
N8	C9	1.454663
N8	C10	1.451174
N8	C11	1.354798
C9	H20	1.089072
C9	C12	1.521948
C9	H19	1.091275
C10	C13	1.520481
C10	H22	1.088674
C10	H21	1.095050
C11	C14	1.500752
C12	H23	1.088235
C12	H24	1.091005
C12	H25	1.090196
C13	H27	1.090246
C13	H26	1.088049
C13	H28	1.090251
C14	C15	1.332871
C15	C16	1.491632
C16	H29	1.089415
C16	H30	1.091252
C16	H31	1.085580
C17	H33	1.090192
C17	H34	1.086963
C17	H32	1.090651
C18	H37	1.089597
C18	H36	1.091406
C18	H35	1.087152

Total SCF energy

	Value	Units
Total Energy	-1625.15467655	Eh
Nuclear Repulsion	1796.44120095	Eh
Electronic Energy	-3421.59587750	Eh
One Electron Energy	-5805.16827394	Eh
Two Electron Energy	2383.57239645	Eh
Potential Energy	-3245.30627486	Eh
Kinetic Energy	1620.15159831	Eh
Virial Ratio	2.00308803
Dispersion correction	-0.018499211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49158	20.23726	-0.25432
y	-4.02177	2.19186	-1.82991
z	-12.60344	11.05599	-1.54745
μ [Debye]			6.12559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15467655	Eh
Final Single Point Energy	-1625.17317576
Nuclear Repulsion	1796.44120095	Eh
Dispersion correction	-0.018499211	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License