Phosphamidon_Z_CONF94_gas

Title:	Phosphamidon_Z_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395974
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_CONF94_gas
Cl	-0.061841	-1.124948	1.745776
P	2.659564	0.333736	-0.479858
O	1.354070	-0.608144	-0.762119
O	-1.969904	1.594103	0.998466
O	2.436791	0.878368	1.000984
O	3.773192	-0.773203	-0.307625
O	2.912700	1.338573	-1.515121
N	-3.074577	-0.265781	0.339306
C	-4.359670	0.400563	0.500872
C	-3.059233	-1.641375	-0.124588
C	-1.958727	0.446588	0.599108
C	-4.698090	1.370656	-0.622424
C	-3.268493	-1.794715	-1.622730
C	-0.639873	-0.237298	0.382898
C	0.104508	-0.057511	-0.704181
C	-0.330628	0.692871	-1.917864
C	1.887801	2.172082	1.259841
C	3.715755	-1.783994	0.693825
H	-5.121224	-0.377972	0.564148
H	-4.366661	0.928283	1.455275
H	-2.119484	-2.108192	0.163427
H	-3.838741	-2.182582	0.416862
H	-4.722060	0.874595	-1.592513
H	-5.681320	1.809754	-0.450998
H	-3.977362	2.184598	-0.668418
H	-3.239130	-2.848947	-1.898884
H	-4.231663	-1.398283	-1.944112
H	-2.486686	-1.282019	-2.182592
H	-0.234473	0.058587	-2.800512
H	-1.361279	1.031691	-1.847904
H	0.305544	1.563486	-2.081557
H	2.202059	2.452397	2.262208
H	0.798216	2.144714	1.224438
H	2.258474	2.910026	0.549030
H	4.559930	-2.445276	0.516280
H	2.792583	-2.360244	0.630897
H	3.801696	-1.354550	1.691842

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	1.726117
P2	O5	1.593469
P2	O7	1.464768
P2	O3	1.634357
P2	O6	1.579603
O3	C15	1.366733
O4	C11	1.215073
O5	C17	1.429018
O6	C18	1.424043
N8	C9	1.456565
N8	C10	1.451789
N8	C11	1.349106
C9	H20	1.090606
C9	C12	1.522302
C9	H19	1.090910
C10	H21	1.088117
C10	H22	1.092568
C10	C13	1.520438
C11	C14	1.501274
C12	H24	1.090383
C12	H25	1.088148
C12	H23	1.089827
C13	H26	1.090196
C13	H27	1.090019
C13	H28	1.089736
C14	C15	1.329724
C15	C16	1.491792
C16	H31	1.090633
C16	H29	1.091160
C16	H30	1.087168
C17	H32	1.087232
C17	H33	1.090503
C17	H34	1.089593
C18	H35	1.086944
C18	H37	1.089883
C18	H36	1.090078

Total SCF energy

	Value	Units
Total Energy	-1625.15400837	Eh
Nuclear Repulsion	1848.38625792	Eh
Electronic Energy	-3473.54026630	Eh
One Electron Energy	-5909.00741735	Eh
Two Electron Energy	2435.46715106	Eh
Potential Energy	-3245.32700436	Eh
Kinetic Energy	1620.17299598	Eh
Virial Ratio	2.00307437
Dispersion correction	-0.020933829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16150	23.73263	-1.42887
y	0.87042	-2.17154	-1.30112
z	-8.46899	8.79050	0.32150
μ [Debye]			4.97956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15400837	Eh
Final Single Point Energy	-1625.1749422
Nuclear Repulsion	1848.38625792	Eh
Dispersion correction	-0.020933829	Eh

Report data

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