Phosphamidon_E_CONF100_gas

Title:	Phosphamidon_E_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381179
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_CONF100_gas
Cl	-2.224231	-2.439443	1.074649
P	2.205897	-0.160265	-0.728692
O	0.591277	-0.240877	-0.518634
O	-0.936228	0.489412	2.234260
O	2.398736	1.418321	-0.673303
O	2.828213	-0.659141	0.635093
O	2.697505	-0.862185	-1.915978
N	-2.274720	0.987803	0.485904
C	-2.469739	2.340163	0.987768
C	-2.948313	0.609986	-0.741670
C	-1.448157	0.176037	1.177125
C	-1.291087	3.265035	0.715857
C	-2.364619	1.248351	-1.992655
C	-1.161697	-1.173831	0.579592
C	-0.102506	-1.382711	-0.198875
C	0.357334	-2.678302	-0.768545
C	2.166417	2.217961	-1.826985
C	2.548122	-0.066338	1.907036
H	-3.372946	2.734860	0.518970
H	-2.663469	2.297127	2.060041
H	-2.928562	-0.473026	-0.842418
H	-4.002879	0.882579	-0.644864
H	-1.099232	3.368918	-0.351970
H	-1.496575	4.258324	1.116236
H	-0.384907	2.894571	1.190715
H	-1.314391	0.984794	-2.111346
H	-2.902533	0.899651	-2.874551
H	-2.445489	2.335480	-1.971217
H	0.514558	-2.595064	-1.843391
H	1.306022	-2.990443	-0.328321
H	-0.370064	-3.462038	-0.578609
H	2.592815	3.197532	-1.625534
H	1.097108	2.331638	-2.014338
H	2.643788	1.794043	-2.710499
H	1.479415	-0.023286	2.114443
H	2.969927	0.936523	1.965794
H	3.028904	-0.697651	2.649656

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	1.725060
P2	O5	1.591285
P2	O3	1.630221
P2	O7	1.464247
P2	O6	1.579894
O3	C15	1.373814
O4	C11	1.215652
O5	C17	1.422807
O6	C18	1.430981
N8	C9	1.455602
N8	C11	1.349058
N8	C10	1.450314
C9	C12	1.522677
C9	H20	1.090483
C9	H19	1.091485
C10	H22	1.093521
C10	H21	1.087867
C10	C13	1.520912
C11	C14	1.503745
C12	H25	1.088070
C12	H24	1.090482
C12	H23	1.089887
C13	H28	1.090344
C13	H27	1.090268
C13	H26	1.089279
C14	C15	1.330987
C15	C16	1.488131
C16	H29	1.089469
C16	H31	1.086014
C16	H30	1.091439
C17	H32	1.087179
C17	H33	1.091533
C17	H34	1.090040
C18	H36	1.089542
C18	H35	1.089498
C18	H37	1.086827

Total SCF energy

	Value	Units
Total Energy	-1625.15541271	Eh
Nuclear Repulsion	1869.29608900	Eh
Electronic Energy	-3494.45150171	Eh
One Electron Energy	-5950.79423260	Eh
Two Electron Energy	2456.34273089	Eh
Potential Energy	-3245.31080579	Eh
Kinetic Energy	1620.15539309	Eh
Virial Ratio	2.00308614
Dispersion correction	-0.021386217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.30024	4.37266	-0.92758
y	21.03574	-19.87644	1.15930
z	-7.22090	6.71039	-0.51051
μ [Debye]			3.99070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15541271	Eh
Final Single Point Energy	-1625.17679892
Nuclear Repulsion	1869.296089	Eh
Dispersion correction	-0.021386217	Eh

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