Phosphamidon_Z_CONF184_gas

Title:	Phosphamidon_Z_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395988
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_CONF184_gas
Cl	-0.436224	-1.573031	1.263726
P	2.818809	0.847908	-0.164766
O	1.396805	0.055560	-0.181686
O	-2.494603	1.379958	1.171243
O	3.736645	-0.275289	0.487908
O	3.307780	0.833871	-1.672070
O	2.784683	2.178096	0.442592
N	-3.175726	-0.399718	-0.042677
C	-4.563698	0.016697	0.079860
C	-2.892740	-1.465660	-0.986258
C	-2.232004	0.368534	0.553828
C	-4.955857	1.090823	-0.924020
C	-3.292662	-2.846784	-0.491129
C	-0.810244	-0.096395	0.439636
C	0.148859	0.601648	-0.168000
C	-0.068225	1.886138	-0.894176
C	3.612392	-0.583947	1.874438
C	3.492282	-0.356153	-2.428236
H	-5.188515	-0.867866	-0.054975
H	-4.737705	0.371497	1.094612
H	-3.415864	-1.243393	-1.922530
H	-1.831907	-1.455282	-1.231793
H	-6.017400	1.322412	-0.834105
H	-4.397517	2.008722	-0.749412
H	-4.777169	0.767793	-1.950742
H	-2.757763	-3.105273	0.420529
H	-4.361843	-2.916321	-0.289345
H	-3.056913	-3.595503	-1.247767
H	-1.124334	2.113640	-1.002788
H	0.397447	2.714213	-0.360555
H	0.376645	1.838950	-1.889978
H	2.643893	-1.037215	2.088845
H	3.739817	0.306767	2.490089
H	4.399668	-1.295212	2.110308
H	2.600457	-0.985019	-2.420490
H	4.338648	-0.932839	-2.056592
H	3.695295	-0.048410	-3.451014

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	1.731898
P2	O3	1.627943
P2	O7	1.462685
P2	O6	1.584694
P2	O5	1.590590
O3	C15	1.362266
O4	C11	1.213729
O5	C17	1.425894
O6	C18	1.421965
N8	C9	1.454264
N8	C10	1.451433
N8	C11	1.355227
C9	H20	1.088983
C9	C12	1.521614
C9	H19	1.091343
C10	C13	1.520721
C10	H22	1.088927
C10	H21	1.095293
C11	C14	1.500200
C12	H24	1.088471
C12	H25	1.091071
C12	H23	1.090226
C13	H27	1.090275
C13	H26	1.088142
C13	H28	1.090256
C14	C15	1.332803
C15	C16	1.491433
C16	H30	1.089638
C16	H31	1.091677
C16	H29	1.085781
C17	H34	1.086893
C17	H32	1.090602
C17	H33	1.090245
C18	H37	1.087196
C18	H35	1.091276
C18	H36	1.089505

Total SCF energy

	Value	Units
Total Energy	-1625.15464621	Eh
Nuclear Repulsion	1796.84321534	Eh
Electronic Energy	-3421.99786156	Eh
One Electron Energy	-5805.99416527	Eh
Two Electron Energy	2383.99630372	Eh
Potential Energy	-3245.31397283	Eh
Kinetic Energy	1620.15932661	Eh
Virial Ratio	2.00308323
Dispersion correction	-0.018458280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.53969	20.28687	-0.25282
y	-4.71835	2.82796	-1.89040
z	-11.91695	10.50823	-1.40872
μ [Debye]			6.02680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15464621	Eh
Final Single Point Energy	-1625.17310449
Nuclear Repulsion	1796.84321534	Eh
Dispersion correction	-0.018458280	Eh

Report data

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