Phosphamidon_E_CONF23_octanol

Title:	Phosphamidon_E_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381133
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_CONF23_octanol
Cl	-2.455857	-1.904538	0.437288
P	2.137057	-0.033836	-0.408928
O	1.304578	-0.783517	0.749994
O	-0.832643	0.893203	1.981494
O	3.024224	0.964604	0.442158
O	3.182889	-1.148865	-0.826637
O	1.314667	0.545812	-1.487597
N	-1.785584	1.239143	-0.037389
C	-2.057656	2.635500	0.289437
C	-2.103634	0.805388	-1.390309
C	-1.191557	0.474403	0.887994
C	-3.272927	2.835175	1.178900
C	-3.593402	0.783068	-1.683750
C	-0.995910	-0.982820	0.571684
C	0.196948	-1.573448	0.523924
C	0.500273	-3.009865	0.309421
C	2.484055	2.206404	0.917612
C	4.042927	-0.942811	-1.956187
H	-1.174603	3.075893	0.754971
H	-2.201686	3.161625	-0.654365
H	-1.603373	1.484837	-2.084674
H	-1.669140	-0.175235	-1.571481
H	-4.177438	2.436611	0.719702
H	-3.147497	2.360800	2.151579
H	-3.428762	3.901317	1.349834
H	-3.759202	0.409182	-2.694799
H	-4.131723	0.133437	-0.994097
H	-4.036014	1.778526	-1.630414
H	-0.395983	-3.620961	0.261680
H	1.053876	-3.151004	-0.620845
H	1.126043	-3.384367	1.121268
H	3.325578	2.801815	1.261775
H	1.801516	2.037297	1.749792
H	1.966044	2.748027	0.126116
H	4.783632	-0.172479	-1.743947
H	3.474892	-0.668183	-2.844294
H	4.551654	-1.885431	-2.138023

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	1.731783
P2	O5	1.583760
P2	O7	1.475074
P2	O6	1.584782
P2	O3	1.611876
O3	C15	1.379109
O4	C11	1.224726
O5	C17	1.435237
O6	C18	1.434575
N8	C11	1.339414
N8	C10	1.455916
N8	C9	1.459675
C9	H19	1.091078
C9	H20	1.090098
C9	C12	1.519177
C10	H21	1.092728
C10	H22	1.087764
C10	C13	1.518557
C11	C14	1.503938
C12	H24	1.089435
C12	H25	1.090945
C12	H23	1.089888
C13	H27	1.089693
C13	H26	1.090642
C13	H28	1.090728
C14	C15	1.331928
C15	C16	1.483682
C16	H29	1.085814
C16	H31	1.091300
C16	H30	1.091692
C17	H32	1.086795
C17	H33	1.089486
C17	H34	1.090026
C18	H36	1.089412
C18	H37	1.086462
C18	H35	1.089542

Solvation input


CPCM Dielectric	-0.03107539Eh
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	-1625.17822938	Eh
Nuclear Repulsion	1854.86565288	Eh
Electronic Energy	-3480.04388226	Eh
One Electron Energy	-5923.68780653	Eh
Two Electron Energy	2443.64392427	Eh
Potential Energy	-3245.27395874	Eh
Kinetic Energy	1620.09572937	Eh
Virial Ratio	2.00313716
Dispersion correction	-0.020148518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.79720	6.39198	0.59478
y	14.60648	-14.47946	0.12702
z	-7.45184	5.79073	-1.66112
μ [Debye]			4.49633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17822938	Eh
Final Single Point Energy	-1625.1983779
CPCM Dielectric	-0.03107539	Eh
Nuclear Repulsion	1854.86565288	Eh
Dispersion correction	-0.020148518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License