Phosphamidon_Z_CONF30_gas

Title:	Phosphamidon_Z_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395984
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_CONF30_gas
Cl	-0.277429	-1.595434	1.722274
P	2.233600	-0.060277	-0.369655
O	1.411115	0.632899	0.834460
O	-2.906339	0.599050	1.874801
O	2.945787	1.214068	-1.003513
O	3.446865	-0.761737	0.379964
O	1.428149	-0.896266	-1.272232
N	-2.882582	-0.474992	-0.117730
C	-4.333446	-0.407386	-0.212427
C	-2.156380	-1.078534	-1.223129
C	-2.296315	0.053325	0.979185
C	-4.875423	0.958724	-0.608009
C	-2.134856	-0.222814	-2.480461
C	-0.802101	-0.092505	1.057135
C	0.060576	0.846331	0.690527
C	-0.312362	2.170314	0.119652
C	3.747160	1.076314	-2.171673
C	3.300812	-2.058996	0.952016
H	-4.640976	-1.156206	-0.944671
H	-4.763484	-0.706152	0.744490
H	-1.131314	-1.286099	-0.928730
H	-2.614632	-2.047199	-1.440125
H	-5.962187	0.916750	-0.688913
H	-4.627991	1.708637	0.140391
H	-4.483781	1.286947	-1.570389
H	-1.524480	-0.705737	-3.242854
H	-3.130645	-0.070839	-2.897776
H	-1.698737	0.755269	-2.277245
H	0.160320	2.970845	0.689966
H	0.030348	2.259606	-0.913621
H	-1.386468	2.335908	0.140396
H	4.675500	0.548198	-1.951023
H	3.987054	2.081318	-2.510100
H	3.213341	0.551156	-2.964384
H	2.809323	-1.995754	1.922466
H	4.302749	-2.461188	1.082873
H	2.729993	-2.722866	0.302516

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	1.725250
P2	O6	1.589335
P2	O7	1.470467
P2	O5	1.591522
P2	O3	1.614580
O3	C15	1.374855
O4	C11	1.213290
O5	C17	1.423296
O6	C18	1.425292
N8	C9	1.455522
N8	C10	1.453802
N8	C11	1.351314
C9	H19	1.091553
C9	H20	1.090818
C9	C12	1.521999
C10	C13	1.521054
C10	H22	1.093341
C10	H21	1.086515
C11	C14	1.503336
C12	H24	1.087977
C12	H25	1.089628
C12	H23	1.090579
C13	H27	1.090341
C13	H26	1.089503
C13	H28	1.090020
C14	C15	1.326660
C15	C16	1.489266
C16	H29	1.090659
C16	H30	1.092280
C16	H31	1.086994
C17	H34	1.090479
C17	H33	1.087251
C17	H32	1.090600
C18	H36	1.087548
C18	H35	1.089649
C18	H37	1.090141

Total SCF energy

	Value	Units
Total Energy	-1625.15640906	Eh
Nuclear Repulsion	1848.26833447	Eh
Electronic Energy	-3473.42474353	Eh
One Electron Energy	-5909.14351897	Eh
Two Electron Energy	2435.71877544	Eh
Potential Energy	-3245.32770131	Eh
Kinetic Energy	1620.17129224	Eh
Virial Ratio	2.00307691
Dispersion correction	-0.020358046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.11944	14.94897	0.82953
y	6.16972	-6.31657	-0.14685
z	-18.66333	17.22767	-1.43566
μ [Debye]			4.23101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15640906	Eh
Final Single Point Energy	-1625.17676711
Nuclear Repulsion	1848.26833447	Eh
Dispersion correction	-0.020358046	Eh

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