Phosphamidon_Z_CONF147_water

Title:	Phosphamidon_Z_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395879
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_CONF147_water
Cl	-0.471729	-2.185587	0.265363
P	2.851731	0.135876	-0.375316
O	1.342376	-0.215586	-0.812929
O	-1.982027	0.462218	1.944834
O	3.087828	1.524356	-1.094433
O	2.787521	0.538471	1.158999
O	3.760088	-0.970464	-0.729881
N	-3.125497	-0.160446	0.093174
C	-4.390636	0.307728	0.650591
C	-3.158209	-0.619135	-1.290562
C	-2.008657	-0.008357	0.810431
C	-4.605123	1.796997	0.444327
C	-3.767195	-1.998896	-1.457640
C	-0.724623	-0.478604	0.192905
C	0.199572	0.345591	-0.290990
C	0.042622	1.822452	-0.388947
C	4.374834	2.164566	-1.053678
C	2.742146	-0.470887	2.180653
H	-5.189920	-0.252830	0.166941
H	-4.435930	0.053758	1.708778
H	-3.730106	0.111657	-1.866840
H	-2.151368	-0.600910	-1.702673
H	-5.580860	2.086255	0.835088
H	-3.850059	2.390302	0.959515
H	-4.581853	2.058501	-0.614293
H	-3.191228	-2.757880	-0.929606
H	-4.795620	-2.037793	-1.098040
H	-3.780949	-2.261510	-2.515448
H	0.694741	2.341764	0.315215
H	0.290583	2.162677	-1.394425
H	-0.978435	2.133860	-0.179328
H	4.315286	3.022061	-1.717498
H	5.158371	1.493848	-1.403725
H	4.606165	2.505544	-0.045383
H	1.840106	-1.077269	2.095671
H	2.729980	0.051819	3.132838
H	3.619528	-1.114603	2.134725

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	1.727135
P2	O6	1.587554
P2	O7	1.474726
P2	O3	1.610336
P2	O5	1.581375
O3	C15	1.375987
O4	C11	1.228422
O5	C17	1.438024
O6	C18	1.436885
N8	C11	1.336009
N8	C10	1.458146
N8	C9	1.459615
C9	H20	1.089180
C9	C12	1.518707
C9	H19	1.089494
C10	H22	1.088070
C10	C13	1.517405
C10	H21	1.092346
C11	C14	1.500405
C12	H25	1.090689
C12	H24	1.089748
C12	H23	1.090150
C13	H27	1.090176
C13	H28	1.090006
C13	H26	1.089318
C14	C15	1.329507
C15	C16	1.488404
C16	H29	1.091232
C16	H30	1.090057
C16	H31	1.087875
C17	H34	1.089238
C17	H32	1.086048
C17	H33	1.089186
C18	H37	1.089164
C18	H36	1.086290
C18	H35	1.090228

Solvation input


CPCM Dielectric	-0.04540487Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17275169	Eh
Nuclear Repulsion	1806.46785262	Eh
Electronic Energy	-3431.64060431	Eh
One Electron Energy	-5825.96628306	Eh
Two Electron Energy	2394.32567874	Eh
Potential Energy	-3245.26625106	Eh
Kinetic Energy	1620.09349937	Eh
Virial Ratio	2.00313516
Dispersion correction	-0.019221821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.51981	19.11193	-1.40788
y	12.99132	-11.25037	1.74095
z	-2.10447	1.18319	-0.92128
μ [Debye]			6.15398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17275169	Eh
Final Single Point Energy	-1625.19197351
CPCM Dielectric	-0.04540487	Eh
Nuclear Repulsion	1806.46785262	Eh
Dispersion correction	-0.019221821	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License