Phosphamidon_Z_CONF168_octanol

Title:	Phosphamidon_Z_CONF168_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395935
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_CONF168_octanol
Cl	-0.618014	-1.476746	1.561015
P	2.746060	-0.194525	-0.579046
O	1.354791	0.131143	0.191856
O	-2.481022	-1.496500	-1.251152
O	3.351829	1.201992	-1.004307
O	3.663372	-0.625714	0.636811
O	2.598937	-1.120521	-1.712760
N	-3.175642	0.217836	0.053038
C	-4.551102	0.098885	-0.414822
C	-2.915022	1.238233	1.059110
C	-2.252157	-0.627901	-0.419935
C	-5.352948	-0.907664	0.392365
C	-2.686940	2.615429	0.463528
C	-0.865962	-0.511770	0.146310
C	0.131429	0.157608	-0.422533
C	-0.004069	0.988028	-1.650708
C	3.618793	2.255445	-0.069785
C	3.444982	-1.862874	1.330465
H	-5.009007	1.086103	-0.344289
H	-4.553101	-0.168718	-1.470725
H	-3.773359	1.257986	1.733651
H	-2.062336	0.951635	1.671780
H	-5.370660	-0.645479	1.451384
H	-6.385166	-0.933126	0.040521
H	-4.943350	-1.913414	0.297068
H	-1.781682	2.640789	-0.143100
H	-3.524401	2.929424	-0.161190
H	-2.576331	3.351409	1.260711
H	-1.039942	1.073384	-1.970105
H	0.378413	1.995178	-1.477179
H	0.556175	0.554946	-2.481532
H	2.750024	2.474591	0.551554
H	3.862698	3.137390	-0.656154
H	4.467221	2.005151	0.566288
H	3.431427	-2.706164	0.640142
H	2.510890	-1.835688	1.891203
H	4.273129	-1.983330	2.023812

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	1.730332
P2	O6	1.582938
P2	O3	1.623570
P2	O7	1.471197
P2	O5	1.580526
O3	C15	1.369229
O4	C11	1.223832
O5	C17	1.433305
O6	C18	1.435066
N8	C9	1.457715
N8	C11	1.338581
N8	C10	1.456473
C9	H20	1.089287
C9	C12	1.519095
C9	H19	1.090528
C10	H22	1.088382
C10	C13	1.517698
C10	H21	1.091851
C11	C14	1.501884
C12	H24	1.090833
C12	H25	1.090131
C12	H23	1.091135
C13	H28	1.090597
C13	H26	1.090015
C13	H27	1.090966
C14	C15	1.329074
C15	C16	1.488748
C16	H31	1.091651
C16	H30	1.091218
C16	H29	1.087351
C17	H33	1.086805
C17	H34	1.089526
C17	H32	1.090342
C18	H35	1.089893
C18	H37	1.086769
C18	H36	1.089814

Solvation input


CPCM Dielectric	-0.03984162Eh
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	-1625.17998953	Eh
Nuclear Repulsion	1804.92880807	Eh
Electronic Energy	-3430.10879760	Eh
One Electron Energy	-5822.64088840	Eh
Two Electron Energy	2392.53209080	Eh
Potential Energy	-3245.27816418	Eh
Kinetic Energy	1620.09817465	Eh
Virial Ratio	2.00313673
Dispersion correction	-0.019162853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.04973	18.56664	-0.48309
y	16.20872	-13.03153	3.17719
z	1.77934	0.66169	2.44102
μ [Debye]			10.25781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17998953	Eh
Final Single Point Energy	-1625.19915238
CPCM Dielectric	-0.03984162	Eh
Nuclear Repulsion	1804.92880807	Eh
Dispersion correction	-0.019162853	Eh

Report data

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