Phosphamidon_Z_CONF115_octanol

Title:	Phosphamidon_Z_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395966
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_CONF115_octanol
Cl	-0.303365	-2.003797	-0.137813
P	2.750810	0.154328	-0.334111
O	1.311347	0.200498	-1.058041
O	-1.881357	0.475924	1.848271
O	3.149549	1.689850	-0.381978
O	2.452486	-0.092862	1.203061
O	3.654961	-0.801607	-0.994578
N	-3.120485	-0.328577	0.135053
C	-4.362628	-0.072689	0.853959
C	-3.244355	-0.744650	-1.255271
C	-1.961695	-0.012893	0.728451
C	-4.854070	1.356183	0.695210
C	-3.678999	-2.189663	-1.423881
C	-0.694814	-0.323414	-0.013890
C	0.151922	0.606634	-0.445872
C	-0.077809	2.075115	-0.381710
C	4.429440	2.115190	0.106789
C	2.616142	-1.370459	1.835093
H	-5.113135	-0.766721	0.475368
H	-4.222765	-0.314298	1.906908
H	-3.968640	-0.083111	-1.737451
H	-2.300054	-0.573321	-1.769561
H	-5.799010	1.484000	1.224726
H	-4.143774	2.074521	1.104471
H	-5.027342	1.605941	-0.352544
H	-3.751023	-2.425421	-2.486175
H	-2.966655	-2.879873	-0.974118
H	-4.658590	-2.378742	-0.983565
H	-1.113793	2.319378	-0.159644
H	0.544640	2.535781	0.387920
H	0.177304	2.536126	-1.336492
H	4.512471	1.955860	1.182268
H	4.506190	3.179327	-0.100791
H	5.240206	1.594357	-0.402761
H	3.505007	-1.337671	2.462804
H	2.719171	-2.183908	1.118870
H	1.741439	-1.549064	2.455440

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	1.729820
P2	O7	1.472249
P2	O3	1.611912
P2	O6	1.585244
P2	O5	1.587171
O3	C15	1.372576
O4	C11	1.224497
O5	C17	1.434548
O6	C18	1.434748
N8	C10	1.456524
N8	C9	1.457815
N8	C11	1.339616
C9	C12	1.519339
C9	H20	1.089329
C9	H19	1.090079
C10	H21	1.093033
C10	H22	1.088831
C10	C13	1.518357
C11	C14	1.500827
C12	H25	1.090959
C12	H24	1.089965
C12	H23	1.090704
C13	H28	1.090517
C13	H26	1.090522
C13	H27	1.089087
C14	C15	1.329872
C15	C16	1.487726
C16	H31	1.090515
C16	H30	1.091781
C16	H29	1.087309
C17	H33	1.086907
C17	H32	1.090383
C17	H34	1.090069
C18	H36	1.088710
C18	H35	1.088658
C18	H37	1.087123

Solvation input


CPCM Dielectric	-0.03553742Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17773817	Eh
Nuclear Repulsion	1819.68286640	Eh
Electronic Energy	-3444.86060457	Eh
One Electron Energy	-5852.62932545	Eh
Two Electron Energy	2407.76872087	Eh
Potential Energy	-3245.28595736	Eh
Kinetic Energy	1620.10821919	Eh
Virial Ratio	2.00312912
Dispersion correction	-0.019105427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29456	19.91483	-1.37973
y	8.38576	-7.50755	0.87820
z	2.02103	-2.12368	-0.10264
μ [Debye]			4.16532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17773817	Eh
Final Single Point Energy	-1625.1968436
CPCM Dielectric	-0.03553742	Eh
Nuclear Repulsion	1819.6828664	Eh
Dispersion correction	-0.019105427	Eh

Report data

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