Phosphamidon_Z_CONF186_gas

Title:	Phosphamidon_Z_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381058
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_CONF186_gas
Cl	-0.389797	-1.224670	1.766868
P	2.595318	0.654660	-0.541510
O	1.414451	0.652245	0.579763
O	-2.806012	1.349669	1.247417
O	3.733223	-0.110885	0.262061
O	2.119729	-0.414695	-1.612985
O	2.919372	1.966353	-1.104576
N	-3.012584	-0.490173	-0.046481
C	-4.447511	-0.282456	-0.161582
C	-2.429372	-1.513509	-0.893523
C	-2.301383	0.399030	0.686854
C	-4.815975	0.711216	-1.253476
C	-2.680563	-2.931266	-0.402808
C	-0.825896	0.144913	0.801948
C	0.111233	0.946385	0.296663
C	-0.169944	2.146571	-0.543986
C	4.596623	0.598936	1.146475
C	1.918047	-1.791627	-1.309894
H	-4.909143	-1.250662	-0.363131
H	-4.833686	0.055540	0.798742
H	-2.835732	-1.394273	-1.902884
H	-1.358836	-1.335251	-0.985446
H	-4.425238	1.701443	-1.025559
H	-4.429382	0.403736	-2.226384
H	-5.899746	0.791147	-1.341596
H	-2.217773	-3.648912	-1.080795
H	-2.262282	-3.081998	0.590217
H	-3.744481	-3.165930	-0.361231
H	-1.226035	2.396963	-0.533067
H	0.385758	3.006486	-0.171971
H	0.136441	1.990904	-1.579561
H	4.072279	0.879085	2.060800
H	5.001917	1.493558	0.673955
H	5.412238	-0.073625	1.399116
H	2.871448	-2.303820	-1.182700
H	1.394203	-2.224978	-2.158648
H	1.316210	-1.933235	-0.411045

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	1.731188
P2	O3	1.628406
P2	O7	1.463760
P2	O6	1.586746
P2	O5	1.589532
O3	C15	1.365665
O4	C11	1.213506
O5	C17	1.425305
O6	C18	1.424248
N8	C9	1.454445
N8	C10	1.450804
N8	C11	1.354352
C9	H20	1.088850
C9	C12	1.521638
C9	H19	1.091398
C10	C13	1.521162
C10	H21	1.094603
C10	H22	1.089162
C11	C14	1.501627
C12	H24	1.091122
C12	H25	1.090281
C12	H23	1.088656
C13	H27	1.088016
C13	H28	1.090283
C13	H26	1.090347
C14	C15	1.332622
C15	C16	1.492045
C16	H30	1.089336
C16	H31	1.091109
C16	H29	1.085423
C17	H34	1.086919
C17	H32	1.090601
C17	H33	1.089902
C18	H37	1.090958
C18	H36	1.087469
C18	H35	1.089722

Total SCF energy

	Value	Units
Total Energy	-1625.15423149	Eh
Nuclear Repulsion	1824.29194112	Eh
Electronic Energy	-3449.44617261	Eh
One Electron Energy	-5860.63279402	Eh
Two Electron Energy	2411.18662141	Eh
Potential Energy	-3245.31579516	Eh
Kinetic Energy	1620.16156367	Eh
Virial Ratio	2.00308159
Dispersion correction	-0.019620611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.75708	17.72984	-0.02723
y	-6.02948	4.33095	-1.69853
z	-11.38875	10.88250	-0.50625
μ [Debye]			4.50555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15423149	Eh
Final Single Point Energy	-1625.1738521
Nuclear Repulsion	1824.29194112	Eh
Dispersion correction	-0.019620611	Eh

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