Phosphamidon_Z_CONF22_gas

Title:	Phosphamidon_Z_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381055
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_CONF22_gas
Cl	-0.450234	-1.605170	1.545251
P	2.331512	-0.070054	-0.428967
O	1.455013	0.479998	0.808514
O	-2.833949	0.851481	1.786669
O	3.169422	1.231164	-0.801822
O	3.430589	-0.954773	0.302150
O	1.561926	-0.705380	-1.507974
N	-2.920961	-0.131952	-0.251267
C	-4.352072	0.102222	-0.358524
C	-2.272538	-0.821939	-1.355182
C	-2.287195	0.276576	0.869009
C	-5.178240	-1.001246	0.284521
C	-1.888152	0.102366	-2.498141
C	-0.817260	-0.031783	0.935259
C	0.141028	0.833326	0.629928
C	-0.081838	2.218558	0.130224
C	4.105037	1.185218	-1.873244
C	3.105049	-2.258540	0.778601
H	-4.591912	1.061669	0.098040
H	-4.594875	0.187179	-1.419577
H	-1.385697	-1.347234	-1.007293
H	-2.959626	-1.595076	-1.708206
H	-4.982109	-1.057024	1.353966
H	-6.242569	-0.807616	0.147614
H	-4.958809	-1.974713	-0.156056
H	-1.132399	0.818143	-2.179419
H	-1.462295	-0.473996	-3.318728
H	-2.745943	0.655322	-2.883189
H	0.426858	2.933390	0.778250
H	0.325645	2.342126	-0.875360
H	-1.136237	2.480599	0.106300
H	4.973832	0.580989	-1.608629
H	4.429410	2.206826	-2.054638
H	3.653764	0.787664	-2.783316
H	2.604720	-2.195855	1.744323
H	4.041504	-2.798664	0.893851
H	2.466289	-2.797497	0.078254

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	1.726947
P2	O7	1.469748
P2	O6	1.589097
P2	O3	1.613123
P2	O5	1.591943
O3	C15	1.372330
O4	C11	1.213077
O5	C17	1.423177
O6	C18	1.425760
N8	C9	1.454105
N8	C10	1.454360
N8	C11	1.350397
C9	H19	1.089272
C9	H20	1.091790
C9	C12	1.521086
C10	H22	1.092912
C10	H21	1.087864
C10	C13	1.519358
C11	C14	1.503391
C12	H23	1.088711
C12	H24	1.090428
C12	H25	1.090824
C13	H26	1.088615
C13	H28	1.090792
C13	H27	1.089454
C14	C15	1.326634
C15	C16	1.489376
C16	H29	1.090731
C16	H30	1.092021
C16	H31	1.086736
C17	H32	1.090834
C17	H33	1.087108
C17	H34	1.090838
C18	H35	1.089439
C18	H36	1.087182
C18	H37	1.090401

Total SCF energy

	Value	Units
Total Energy	-1625.15726100	Eh
Nuclear Repulsion	1839.94757468	Eh
Electronic Energy	-3465.10483568	Eh
One Electron Energy	-5892.48246265	Eh
Two Electron Energy	2427.37762697	Eh
Potential Energy	-3245.33544469	Eh
Kinetic Energy	1620.17818369	Eh
Virial Ratio	2.00307317
Dispersion correction	-0.020067271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.63898	14.39016	0.75118
y	3.40050	-3.57076	-0.17026
z	-15.71679	14.43070	-1.28609
μ [Debye]			3.81039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.157261	Eh
Final Single Point Energy	-1625.17732827
Nuclear Repulsion	1839.94757468	Eh
Dispersion correction	-0.020067271	Eh

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