Phosphamidon_Z_CONF153_octanol

Title:	Phosphamidon_Z_CONF153_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395943
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_CONF153_octanol
Cl	-0.491012	-2.158724	-0.068988
P	2.732476	0.502102	-0.200902
O	1.325824	0.024594	0.429026
O	-2.369763	0.022829	-1.935788
O	3.074831	1.745418	0.721028
O	3.712301	-0.613898	0.353517
O	2.722049	0.720339	-1.659106
N	-3.205931	-0.134837	0.159708
C	-4.555609	0.168110	-0.301474
C	-3.028251	-0.309507	1.594080
C	-2.211625	-0.164127	-0.736569
C	-4.805111	1.660093	-0.439068
C	-3.502332	-1.662166	2.095679
C	-0.833367	-0.472513	-0.227247
C	0.098652	0.449189	-0.007453
C	-0.126169	1.917024	-0.108980
C	4.200977	2.578334	0.407961
C	3.899692	-1.836628	-0.374172
H	-4.739430	-0.340246	-1.247575
H	-5.253243	-0.259285	0.418628
H	-1.981167	-0.160841	1.851337
H	-3.578081	0.488943	2.097731
H	-4.633021	2.180726	0.504326
H	-4.165224	2.108366	-1.198902
H	-5.840945	1.838782	-0.730533
H	-4.565609	-1.817998	1.909075
H	-2.952066	-2.476642	1.625600
H	-3.346862	-1.729417	3.173046
H	0.171471	2.411119	0.817014
H	0.453352	2.352481	-0.925442
H	-1.171750	2.155815	-0.289997
H	5.128986	2.005913	0.401631
H	4.256430	3.331787	1.189337
H	4.069329	3.071050	-0.555010
H	4.545988	-2.463184	0.234825
H	4.381345	-1.651012	-1.333543
H	2.953664	-2.354947	-0.534520

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	1.727877
P2	O7	1.474481
P2	O6	1.585211
P2	O3	1.613534
P2	O5	1.585243
O3	C15	1.369944
O4	C11	1.223963
O5	C17	1.435258
O6	C18	1.435171
N8	C9	1.458114
N8	C10	1.455851
N8	C11	1.338960
C9	C12	1.518946
C9	H20	1.089911
C9	H19	1.089644
C10	H21	1.088424
C10	C13	1.518565
C10	H22	1.092474
C11	C14	1.501368
C12	H24	1.089840
C12	H25	1.090795
C12	H23	1.091176
C13	H27	1.089559
C13	H28	1.090602
C13	H26	1.090717
C14	C15	1.329099
C15	C16	1.488419
C16	H30	1.091823
C16	H29	1.090956
C16	H31	1.087671
C17	H33	1.086883
C17	H34	1.089685
C17	H32	1.090370
C18	H36	1.089420
C18	H37	1.090566
C18	H35	1.086806

Solvation input


CPCM Dielectric	-0.03711754Eh
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	-1625.17958288	Eh
Nuclear Repulsion	1790.72532486	Eh
Electronic Energy	-3415.90490773	Eh
One Electron Energy	-5794.75858525	Eh
Two Electron Energy	2378.85367752	Eh
Potential Energy	-3245.28809974	Eh
Kinetic Energy	1620.10851686	Eh
Virial Ratio	2.00313008
Dispersion correction	-0.018502893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.50507	17.46408	-0.04099
y	10.40872	-9.72832	0.68040
z	7.69153	-4.92992	2.76160
μ [Debye]			7.23010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17958288	Eh
Final Single Point Energy	-1625.19808577
CPCM Dielectric	-0.03711754	Eh
Nuclear Repulsion	1790.72532486	Eh
Dispersion correction	-0.018502893	Eh

Report data

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