Phosphamidon_Z_CONF147_octanol

Title:	Phosphamidon_Z_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395950
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_octanol
Cl	-0.476024	-2.173081	0.238023
P	2.855110	0.133190	-0.370908
O	1.342736	-0.201141	-0.816464
O	-1.987560	0.468708	1.927885
O	3.097403	1.526874	-1.080830
O	2.783286	0.531976	1.165438
O	3.761108	-0.971570	-0.726203
N	-3.133194	-0.143348	0.076074
C	-4.398385	0.302442	0.648351
C	-3.170254	-0.612069	-1.302053
C	-2.013860	0.001561	0.796568
C	-4.642378	1.788537	0.447775
C	-3.765450	-2.001025	-1.451528
C	-0.729259	-0.464959	0.173811
C	0.203205	0.358444	-0.297492
C	0.052947	1.837234	-0.386999
C	4.389904	2.150484	-1.049746
C	2.762662	-0.474175	2.188036
H	-5.195328	-0.270484	0.174259
H	-4.425639	0.048653	1.707483
H	-3.753414	0.106260	-1.883580
H	-2.165603	-0.588135	-1.720170
H	-5.622199	2.060597	0.842119
H	-3.897341	2.393979	0.963940
H	-4.627128	2.056059	-0.609900
H	-3.190375	-2.744492	-0.900623
H	-4.798377	-2.043848	-1.104359
H	-3.764136	-2.286680	-2.504043
H	0.708549	2.351099	0.318468
H	0.300138	2.182757	-1.391452
H	-0.965875	2.153151	-0.173360
H	4.334901	3.013958	-1.707417
H	5.164198	1.474624	-1.412427
H	4.638531	2.483916	-0.042080
H	1.850287	-1.070298	2.136252
H	2.789873	0.049804	3.140711
H	3.630492	-1.129915	2.114090

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	1.727985
P2	O6	1.588883
P2	O7	1.472264
P2	O3	1.611699
P2	O5	1.582735
O3	C15	1.371495
O4	C11	1.224253
O5	C17	1.435414
O6	C18	1.434738
N8	C11	1.339037
N8	C10	1.456127
N8	C9	1.458403
C9	H20	1.089455
C9	C12	1.519290
C9	H19	1.090012
C10	H22	1.088448
C10	C13	1.518486
C10	H21	1.092816
C11	C14	1.501888
C12	H25	1.091090
C12	H24	1.089985
C12	H23	1.090675
C13	H27	1.090550
C13	H28	1.090591
C13	H26	1.089473
C14	C15	1.330266
C15	C16	1.489097
C16	H29	1.091584
C16	H30	1.090603
C16	H31	1.087862
C17	H34	1.090130
C17	H32	1.086804
C17	H33	1.089888
C18	H36	1.087605
C18	H35	1.091088
C18	H37	1.090226

Solvation input


CPCM Dielectric	-0.03609297Eh
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	-1625.17891566	Eh
Nuclear Repulsion	1805.43272510	Eh
Electronic Energy	-3430.61164076	Eh
One Electron Energy	-5823.81605207	Eh
Two Electron Energy	2393.20441131	Eh
Potential Energy	-3245.26997838	Eh
Kinetic Energy	1620.09106272	Eh
Virial Ratio	2.00314047
Dispersion correction	-0.019145283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.47969	19.21300	-1.26669
y	12.85650	-11.21606	1.64044
z	-1.94054	1.13486	-0.80568
μ [Debye]			5.65210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17891566	Eh
Final Single Point Energy	-1625.19806094
CPCM Dielectric	-0.03609297	Eh
Nuclear Repulsion	1805.4327251	Eh
Dispersion correction	-0.019145283	Eh

Report data

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