Phosphamidon_E_CONF88_gas

Title:	Phosphamidon_E_CONF88_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381157
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_CONF88_gas
Cl	-2.512462	-1.836525	-1.142573
P	2.374053	-0.297205	-0.164840
O	0.843513	-0.462812	0.330612
O	-1.014762	1.328904	-1.412517
O	2.651484	1.244501	0.099547
O	3.119656	-0.978955	1.067491
O	2.672898	-0.807829	-1.508172
N	-2.292248	1.102144	0.436427
C	-2.571163	2.529086	0.461695
C	-2.777420	0.315026	1.554322
C	-1.493061	0.627765	-0.543370
C	-1.493088	3.329534	1.177667
C	-4.267916	0.018843	1.485812
C	-1.223574	-0.852624	-0.547798
C	-0.042558	-1.362410	-0.209772
C	0.387129	-2.784498	-0.274583
C	2.367240	2.202539	-0.924339
C	4.541297	-1.038686	1.079799
H	-2.686175	2.884747	-0.560986
H	-3.534307	2.672764	0.954623
H	-2.215370	-0.615728	1.608277
H	-2.546789	0.855136	2.477345
H	-1.758002	4.386997	1.197996
H	-1.364971	3.001645	2.210004
H	-0.534901	3.232299	0.670232
H	-4.510342	-0.558077	0.595471
H	-4.575601	-0.557700	2.358372
H	-4.864824	0.931152	1.470937
H	1.138270	-2.919051	-1.054303
H	0.831060	-3.090371	0.673769
H	-0.447960	-3.443345	-0.493940
H	2.636689	3.174606	-0.518652
H	1.310370	2.200911	-1.188310
H	2.959254	2.007429	-1.818101
H	4.932962	-1.480909	0.162765
H	4.825088	-1.663123	1.923431
H	4.975642	-0.046884	1.214216

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	1.727151
P2	O7	1.467851
P2	O5	1.588624
P2	O3	1.617236
P2	O6	1.593533
O3	C15	1.373468
O4	C11	1.214818
O5	C17	1.430725
O6	C18	1.422948
N8	C9	1.454165
N8	C11	1.350458
N8	C10	1.450736
C9	H20	1.091452
C9	H19	1.088852
C9	C12	1.521703
C10	C13	1.521183
C10	H22	1.094021
C10	H21	1.088630
C11	C14	1.504724
C12	H25	1.088608
C12	H24	1.090708
C12	H23	1.090331
C13	H28	1.090334
C13	H27	1.090153
C13	H26	1.088262
C14	C15	1.330016
C15	C16	1.486999
C16	H29	1.091000
C16	H31	1.086080
C16	H30	1.090873
C17	H32	1.087244
C17	H33	1.089338
C17	H34	1.089660
C18	H35	1.090832
C18	H36	1.087278
C18	H37	1.091052

Total SCF energy

	Value	Units
Total Energy	-1625.15700668	Eh
Nuclear Repulsion	1830.87364475	Eh
Electronic Energy	-3456.03065143	Eh
One Electron Energy	-5874.50544132	Eh
Two Electron Energy	2418.47478989	Eh
Potential Energy	-3245.31978128	Eh
Kinetic Energy	1620.16277460	Eh
Virial Ratio	2.00308255
Dispersion correction	-0.019216461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.74837	3.71560	-0.03277
y	13.39054	-13.18250	0.20804
z	13.39316	-11.68635	1.70681
μ [Debye]			4.37126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15700668	Eh
Final Single Point Energy	-1625.17622314
Nuclear Repulsion	1830.87364475	Eh
Dispersion correction	-0.019216461	Eh

Report data

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