Phosphamidon_Z_CONF8_gas

Title:	Phosphamidon_Z_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395978
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_CONF8_gas
Cl	-0.269021	-1.411733	1.441922
P	2.280455	0.047015	-0.325553
O	1.478970	0.871217	0.810390
O	-2.813864	1.049137	1.702665
O	3.584710	0.938161	-0.556860
O	2.881234	-1.142392	0.529565
O	1.490297	-0.266401	-1.525880
N	-2.876216	-0.229858	-0.163480
C	-4.318304	-0.076651	-0.263491
C	-2.201976	-0.873595	-1.279740
C	-2.245193	0.377671	0.866026
C	-4.729874	1.212879	-0.958615
C	-2.380984	-2.383502	-1.310715
C	-0.759773	0.164562	0.942739
C	0.132800	1.115324	0.691127
C	-0.191867	2.498965	0.249508
C	3.510936	2.105896	-1.363277
C	3.489364	-2.256550	-0.111556
H	-4.706971	-0.937636	-0.809695
H	-4.749819	-0.117035	0.735580
H	-2.590247	-0.437310	-2.205403
H	-1.141036	-0.628943	-1.264023
H	-4.419825	2.081468	-0.380195
H	-4.293815	1.288460	-1.955718
H	-5.813661	1.254503	-1.069911
H	-3.428407	-2.673719	-1.399625
H	-1.853174	-2.797812	-2.169608
H	-1.976565	-2.844037	-0.411624
H	0.133721	2.652003	-0.782593
H	-1.254566	2.714275	0.310712
H	0.329519	3.224695	0.875277
H	3.102477	1.887992	-2.350686
H	4.525232	2.481992	-1.472359
H	2.903813	2.879095	-0.887134
H	4.438811	-1.978135	-0.571448
H	2.834633	-2.687970	-0.868893
H	3.677103	-2.997249	0.661467

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	1.724740
P2	O5	1.596473
P2	O7	1.470838
P2	O6	1.583304
P2	O3	1.616185
O3	C15	1.373312
O4	C11	1.214174
O5	C17	1.421040
O6	C18	1.422043
N8	C10	1.454315
N8	C9	1.453648
N8	C11	1.351726
C9	H20	1.089027
C9	C12	1.521668
C9	H19	1.091190
C10	H22	1.088896
C10	C13	1.520797
C10	H21	1.094509
C11	C14	1.502589
C12	H23	1.088645
C12	H25	1.090281
C12	H24	1.090905
C13	H27	1.089924
C13	H26	1.090516
C13	H28	1.088123
C14	C15	1.328135
C15	C16	1.488253
C16	H29	1.093005
C16	H31	1.090924
C16	H30	1.086017
C17	H33	1.087264
C17	H34	1.092313
C17	H32	1.090549
C18	H37	1.086943
C18	H36	1.090117
C18	H35	1.091084

Total SCF energy

	Value	Units
Total Energy	-1625.15528826	Eh
Nuclear Repulsion	1846.02662320	Eh
Electronic Energy	-3471.18191145	Eh
One Electron Energy	-5904.71231121	Eh
Two Electron Energy	2433.53039976	Eh
Potential Energy	-3245.33009353	Eh
Kinetic Energy	1620.17480528	Eh
Virial Ratio	2.00307404
Dispersion correction	-0.019426880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.77995	15.50624	0.72629
y	4.27942	-4.29486	-0.01544
z	-17.04779	15.64369	-1.40410
μ [Debye]			4.01832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15528826	Eh
Final Single Point Energy	-1625.17471514
Nuclear Repulsion	1846.0266232	Eh
Dispersion correction	-0.019426880	Eh

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