Phosphamidon_Z_CONF152_octanol

Title:	Phosphamidon_Z_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395944
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_CONF152_octanol
Cl	-0.774675	0.915434	2.077630
P	2.777333	-0.365918	-0.234492
O	1.329046	-0.060439	0.404825
O	-2.710913	-1.653747	0.885376
O	2.745294	0.566743	-1.515269
O	3.712760	0.440595	0.757808
O	3.106531	-1.788850	-0.438498
N	-3.154010	0.252405	-0.247833
C	-4.538649	-0.136291	-0.485054
C	-2.729948	1.534894	-0.793409
C	-2.354390	-0.569478	0.442245
C	-5.460106	0.255048	0.656381
C	-2.294306	1.447444	-2.243710
C	-0.949548	-0.099799	0.686698
C	0.107668	-0.511763	-0.008785
C	0.020719	-1.432566	-1.176162
C	3.783285	0.487032	-2.502871
C	4.145705	-0.136807	1.997804
H	-4.859568	0.348295	-1.407591
H	-4.588332	-1.209442	-0.665321
H	-3.569847	2.224221	-0.693217
H	-1.928813	1.953296	-0.188144
H	-5.191565	-0.255128	1.581202
H	-5.433735	1.330203	0.839396
H	-6.488876	-0.014618	0.414386
H	-1.407579	0.823055	-2.353965
H	-3.080478	1.037111	-2.878961
H	-2.051421	2.442038	-2.619548
H	0.490942	-1.004044	-2.062170
H	0.509572	-2.382636	-0.959154
H	-1.012836	-1.649453	-1.433540
H	3.940563	-0.538770	-2.834168
H	4.716838	0.893370	-2.115349
H	3.456181	1.086582	-3.347621
H	4.881594	0.543171	2.417788
H	4.607400	-1.111637	1.844413
H	3.311495	-0.233198	2.692200

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	1.730887
P2	O7	1.474695
P2	O3	1.612321
P2	O5	1.584700
P2	O6	1.584344
O3	C15	1.366210
O4	C11	1.224383
O5	C17	1.434969
O6	C18	1.434721
N8	C9	1.457595
N8	C11	1.338317
N8	C10	1.456798
C9	H19	1.090361
C9	H20	1.089320
C9	C12	1.518257
C10	H21	1.091165
C10	H22	1.087761
C10	C13	1.516840
C11	C14	1.501312
C12	H25	1.090710
C12	H23	1.089811
C12	H24	1.090939
C13	H28	1.090626
C13	H27	1.090864
C13	H26	1.090093
C14	C15	1.330833
C15	C16	1.489365
C16	H30	1.090276
C16	H29	1.090757
C16	H31	1.086977
C17	H33	1.089406
C17	H34	1.086306
C17	H32	1.089387
C18	H35	1.086411
C18	H37	1.089671
C18	H36	1.089488

Solvation input


CPCM Dielectric	-0.03563861Eh
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	-1625.17911245	Eh
Nuclear Repulsion	1790.48974311	Eh
Electronic Energy	-3415.66885556	Eh
One Electron Energy	-5794.00737638	Eh
Two Electron Energy	2378.33852082	Eh
Potential Energy	-3245.28560293	Eh
Kinetic Energy	1620.10649048	Eh
Virial Ratio	2.00313104
Dispersion correction	-0.018318742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.61537	14.93092	0.31555
y	3.12712	-0.98243	2.14469
z	-15.98820	14.07205	-1.91615
μ [Debye]			7.35406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17911245	Eh
Final Single Point Energy	-1625.19743119
CPCM Dielectric	-0.03563861	Eh
Nuclear Repulsion	1790.48974311	Eh
Dispersion correction	-0.018318742	Eh

Report data

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