Phosphamidon_E_CONF121_octanol

Title:	Phosphamidon_E_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381141
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_CONF121_octanol
Cl	-2.289986	-2.125319	1.127859
P	2.230665	-0.200351	-0.954418
O	0.666957	-0.202047	-0.557291
O	-0.825760	0.817185	2.076172
O	2.563611	1.339512	-0.820564
O	2.867780	-0.954147	0.290969
O	2.561912	-0.724413	-2.289718
N	-2.259887	1.197301	0.367415
C	-2.561770	2.545096	0.834964
C	-2.948887	0.756073	-0.838185
C	-1.402674	0.441950	1.062627
C	-3.685435	2.571073	1.855554
C	-2.292665	1.246701	-2.115556
C	-1.158976	-0.951894	0.555435
C	-0.105458	-1.278186	-0.188982
C	0.263484	-2.625958	-0.692090
C	2.503341	2.041508	0.429075
C	4.123633	-1.640888	0.188257
H	-1.659733	2.996988	1.246362
H	-2.835991	3.140145	-0.036728
H	-3.020196	-0.329414	-0.850967
H	-3.976086	1.121808	-0.780424
H	-3.913436	3.601106	2.132869
H	-4.597625	2.126885	1.454121
H	-3.414913	2.033223	2.764174
H	-2.866455	0.907161	-2.978867
H	-2.250273	2.336025	-2.157765
H	-1.277240	0.864046	-2.217342
H	0.424589	-2.602849	-1.770528
H	1.177189	-2.995853	-0.222647
H	-0.521475	-3.349284	-0.487917
H	2.568308	3.100453	0.193130
H	3.343118	1.766155	1.066262
H	1.569226	1.856098	0.959084
H	4.146392	-2.305104	-0.674294
H	4.229639	-2.230343	1.094780
H	4.948234	-0.931565	0.123708

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	1.727362
P2	O7	1.472206
P2	O3	1.613349
P2	O5	1.581122
P2	O6	1.589060
O3	C15	1.374901
O4	C11	1.225114
O5	C17	1.434583
O6	C18	1.435036
N8	C11	1.337419
N8	C10	1.457009
N8	C9	1.458179
C9	H20	1.090471
C9	H19	1.089553
C9	C12	1.518190
C10	C13	1.517570
C10	H22	1.091896
C10	H21	1.087902
C11	C14	1.503141
C12	H24	1.091120
C12	H25	1.089979
C12	H23	1.090805
C13	H27	1.090965
C13	H26	1.090792
C13	H28	1.089896
C14	C15	1.330610
C15	C16	1.485168
C16	H30	1.091813
C16	H29	1.090650
C16	H31	1.086760
C17	H32	1.086856
C17	H33	1.089519
C17	H34	1.089889
C18	H37	1.089620
C18	H36	1.086498
C18	H35	1.088896

Solvation input


CPCM Dielectric	-0.03501134Eh
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	-1625.17840616	Eh
Nuclear Repulsion	1833.84753086	Eh
Electronic Energy	-3459.02593701	Eh
One Electron Energy	-5880.72743771	Eh
Two Electron Energy	2421.70150069	Eh
Potential Energy	-3245.26794896	Eh
Kinetic Energy	1620.08954281	Eh
Virial Ratio	2.00314110
Dispersion correction	-0.019644730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.53853	5.14704	-0.39149
y	14.08214	-13.79326	0.28888
z	-2.10182	2.07837	-0.02345
μ [Debye]			1.23812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17840616	Eh
Final Single Point Energy	-1625.19805089
CPCM Dielectric	-0.03501134	Eh
Nuclear Repulsion	1833.84753086	Eh
Dispersion correction	-0.019644730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License