Phosphamidon_Z_CONF93_octanol

Title:	Phosphamidon_Z_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395900
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_CONF93_octanol
Cl	-0.620012	-0.226796	-2.347315
P	2.551224	0.289624	-0.250097
O	1.321426	1.207435	-0.737455
O	-3.033409	1.555339	-0.637861
O	2.983120	1.044387	1.077389
O	1.898903	-1.051558	0.300693
O	3.559609	0.141904	-1.312824
N	-2.816425	-0.553970	0.157778
C	-4.231163	-0.611919	0.511149
C	-1.955094	-1.665300	0.546353
C	-2.349575	0.566517	-0.410863
C	-4.579266	0.056023	1.831459
C	-1.376138	-1.548942	1.945576
C	-0.908421	0.559911	-0.832898
C	0.064687	1.190220	-0.182689
C	-0.106663	1.950507	1.083978
C	4.119936	0.590145	1.825551
C	1.926047	-2.265433	-0.464436
H	-4.808845	-0.159708	-0.295369
H	-4.512959	-1.664520	0.541848
H	-2.547246	-2.576974	0.463483
H	-1.147250	-1.773573	-0.175369
H	-5.656838	0.000460	1.992901
H	-4.095315	-0.433144	2.676164
H	-4.299083	1.109071	1.839681
H	-0.787120	-0.639475	2.062675
H	-2.152284	-1.550019	2.710413
H	-0.720797	-2.398348	2.143002
H	0.284002	2.962413	0.962089
H	-1.151103	2.030428	1.374177
H	0.434099	1.485780	1.909367
H	4.270529	1.305355	2.629786
H	5.014879	0.559132	1.204181
H	3.939410	-0.396017	2.254044
H	1.383707	-3.007888	0.114446
H	2.949205	-2.608591	-0.612091
H	1.441552	-2.145342	-1.432426

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	1.730765
P2	O6	1.589862
P2	O7	1.472430
P2	O3	1.610061
P2	O5	1.586953
O3	C15	1.373847
O4	C11	1.223489
O5	C17	1.434724
O6	C18	1.435149
N8	C9	1.459354
N8	C10	1.458745
N8	C11	1.340445
C9	H20	1.090101
C9	H19	1.090267
C9	C12	1.520046
C10	C13	1.518734
C10	H21	1.090257
C10	H22	1.088677
C11	C14	1.501693
C12	H24	1.089504
C12	H25	1.089716
C12	H23	1.091014
C13	H28	1.090843
C13	H26	1.089855
C13	H27	1.089669
C14	C15	1.329286
C15	C16	1.487226
C16	H31	1.090716
C16	H29	1.091526
C16	H30	1.086949
C17	H33	1.089947
C17	H32	1.086737
C17	H34	1.090280
C18	H35	1.086497
C18	H36	1.089225
C18	H37	1.089111

Solvation input


CPCM Dielectric	-0.03832188Eh
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	-1625.17717355	Eh
Nuclear Repulsion	1854.01621356	Eh
Electronic Energy	-3479.19338711	Eh
One Electron Energy	-5920.40622295	Eh
Two Electron Energy	2441.21283584	Eh
Potential Energy	-3245.28039750	Eh
Kinetic Energy	1620.10322394	Eh
Virial Ratio	2.00313187
Dispersion correction	-0.021394614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.78065	12.62620	-0.15445
y	-10.00836	7.45415	-2.55421
z	25.21807	-22.09567	3.12240
μ [Debye]			10.26119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17717355	Eh
Final Single Point Energy	-1625.19856817
CPCM Dielectric	-0.03832188	Eh
Nuclear Repulsion	1854.01621356	Eh
Dispersion correction	-0.021394614	Eh

Report data

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