Phosphamidon_E_CONF120_octanol

Title:	Phosphamidon_E_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381142
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_CONF120_octanol
Cl	-2.530935	-1.812136	1.012986
P	2.351548	-0.380098	0.105298
O	0.850446	-0.511264	-0.479170
O	-0.893291	1.186460	1.538872
O	3.143163	-1.172670	-1.017224
O	2.718085	1.125326	-0.223538
O	2.510680	-0.813486	1.505117
N	-2.073107	1.241341	-0.388760
C	-2.300716	2.677387	-0.260483
C	-2.632875	0.575901	-1.555906
C	-1.380274	0.616942	0.570135
C	-3.370775	3.048655	0.752254
C	-4.147215	0.474502	-1.531142
C	-1.202222	-0.869787	0.443452
C	-0.070348	-1.415542	0.011532
C	0.283918	-2.853592	-0.078361
C	4.572640	-1.270060	-0.968345
C	2.519354	2.168841	0.741419
H	-1.359106	3.166614	-0.006411
H	-2.581417	3.044635	-1.247425
H	-2.312738	1.130032	-2.441077
H	-2.195168	-0.416014	-1.648410
H	-3.101983	2.737678	1.760570
H	-3.499460	4.131777	0.765020
H	-4.333880	2.603278	0.504200
H	-4.624819	1.454480	-1.553418
H	-4.489315	-0.074384	-2.409217
H	-4.497218	-0.056948	-0.646317
H	1.042916	-3.116676	0.661400
H	-0.578262	-3.492037	0.095395
H	0.685518	-3.085924	-1.065497
H	5.037780	-0.285569	-1.026211
H	4.875017	-1.854233	-1.833674
H	4.903054	-1.776937	-0.061796
H	2.978837	3.062380	0.328031
H	2.996903	1.928362	1.689833
H	1.458735	2.354061	0.904102

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	1.725650
P2	O7	1.473988
P2	O6	1.583914
P2	O3	1.616204
P2	O5	1.585837
O3	C15	1.380713
O4	C11	1.224726
O5	C17	1.433624
O6	C18	1.435117
N8	C9	1.459619
N8	C11	1.337674
N8	C10	1.455466
C9	H19	1.091112
C9	H20	1.089825
C9	C12	1.519376
C10	C13	1.517933
C10	H21	1.092280
C10	H22	1.088136
C11	C14	1.502702
C12	H25	1.089708
C12	H23	1.088879
C12	H24	1.090814
C13	H28	1.089888
C13	H27	1.090561
C13	H26	1.090394
C14	C15	1.328737
C15	C16	1.483770
C16	H29	1.092034
C16	H30	1.086811
C16	H31	1.090733
C17	H33	1.086961
C17	H34	1.089921
C17	H32	1.090379
C18	H35	1.086474
C18	H36	1.088748
C18	H37	1.088892

Solvation input


CPCM Dielectric	-0.03453433Eh
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	-1625.17801785	Eh
Nuclear Repulsion	1826.88960499	Eh
Electronic Energy	-3452.06762284	Eh
One Electron Energy	-5867.60688355	Eh
Two Electron Energy	2415.53926071	Eh
Potential Energy	-3245.29528946	Eh
Kinetic Energy	1620.11727161	Eh
Virial Ratio	2.00312369
Dispersion correction	-0.019270287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.80047	6.76406	-0.03641
y	14.15927	-13.72607	0.43321
z	-9.53239	6.81388	-2.71852
μ [Debye]			6.99771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17801785	Eh
Final Single Point Energy	-1625.19728814
CPCM Dielectric	-0.03453433	Eh
Nuclear Repulsion	1826.88960499	Eh
Dispersion correction	-0.019270287	Eh

Report data

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