Phosphamidon_E_CONF86_gas

Title:	Phosphamidon_E_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381158
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_CONF86_gas
Cl	-2.496318	-2.147049	0.740309
P	2.335813	-0.263434	-0.002139
O	0.786178	-0.378150	-0.445962
O	-1.112367	0.824871	1.824858
O	2.995980	-0.266726	-1.450510
O	2.483636	1.263047	0.417515
O	2.806141	-1.257454	0.971479
N	-2.243974	1.131477	-0.106290
C	-2.505175	2.523146	0.224874
C	-2.674983	0.672039	-1.412781
C	-1.517858	0.396873	0.762458
C	-1.361839	3.442865	-0.177442
C	-4.161583	0.357408	-1.481478
C	-1.233742	-1.028790	0.375903
C	-0.062394	-1.410609	-0.125007
C	0.376297	-2.789609	-0.465242
C	4.408954	-0.147932	-1.571297
C	2.281331	1.648273	1.781813
H	-3.424440	2.820450	-0.283148
H	-2.696690	2.604264	1.293730
H	-2.420255	1.443259	-2.145290
H	-2.097774	-0.206524	-1.694751
H	-1.161482	3.389628	-1.248255
H	-1.604177	4.478350	0.063151
H	-0.446761	3.179520	0.350429
H	-4.423111	-0.440467	-0.788647
H	-4.774497	1.227261	-1.242807
H	-4.430538	0.034641	-2.487507
H	-0.446872	-3.494797	-0.394816
H	0.770600	-2.819230	-1.482177
H	1.168031	-3.118339	0.208439
H	4.928096	-0.876933	-0.947319
H	4.744085	0.855506	-1.304869
H	4.655057	-0.336076	-2.613282
H	2.550311	2.699368	1.848416
H	2.916889	1.070366	2.452247
H	1.239764	1.522605	2.074281

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	1.725512
P2	O6	1.590002
P2	O7	1.468746
P2	O3	1.616016
P2	O5	1.591732
O3	C15	1.374430
O4	C11	1.215030
O5	C17	1.423094
O6	C18	1.432004
N8	C9	1.454180
N8	C11	1.349671
N8	C10	1.450438
C9	C12	1.521499
C9	H20	1.088904
C9	H19	1.091570
C10	H22	1.088370
C10	C13	1.521082
C10	H21	1.093726
C11	C14	1.504215
C12	H24	1.090340
C12	H23	1.090696
C12	H25	1.088745
C13	H26	1.088584
C13	H28	1.090234
C13	H27	1.090537
C14	C15	1.329945
C15	C16	1.486557
C16	H29	1.086212
C16	H31	1.090299
C16	H30	1.091105
C17	H33	1.090956
C17	H34	1.087059
C17	H32	1.091008
C18	H35	1.087008
C18	H37	1.089124
C18	H36	1.089675

Total SCF energy

	Value	Units
Total Energy	-1625.15712375	Eh
Nuclear Repulsion	1835.97196894	Eh
Electronic Energy	-3461.12909269	Eh
One Electron Energy	-5884.66096274	Eh
Two Electron Energy	2423.53187005	Eh
Potential Energy	-3245.31779912	Eh
Kinetic Energy	1620.16067537	Eh
Virial Ratio	2.00308392
Dispersion correction	-0.019434787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.13665	3.10879	-0.02787
y	16.67372	-15.92551	0.74821
z	-9.44120	7.90909	-1.53211
μ [Debye]			4.33445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.15712375	Eh
Final Single Point Energy	-1625.17655854
Nuclear Repulsion	1835.97196894	Eh
Dispersion correction	-0.019434787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License