Phosphamidon_E_CONF105_octanol

Title:	Phosphamidon_E_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381151
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_CONF105_octanol
Cl	-1.905908	-2.076773	1.721348
P	2.084449	0.295226	-0.425829
O	0.636186	-0.367477	-0.725840
O	-0.921569	1.117395	1.787802
O	2.282764	0.116802	1.129453
O	3.147831	-0.757050	-0.962827
O	2.134290	1.648505	-1.004278
N	-2.254617	0.941637	-0.029940
C	-2.576574	2.364637	0.013263
C	-2.880539	0.144620	-1.075323
C	-1.393123	0.457030	0.869849
C	-1.478333	3.253314	-0.548257
C	-2.385469	0.464085	-2.474752
C	-0.993673	-0.985935	0.744628
C	0.059278	-1.367957	0.029796
C	0.645713	-2.725165	-0.090737
C	2.423374	1.225586	2.030713
C	3.334879	-0.934242	-2.372834
H	-3.495095	2.503540	-0.557211
H	-2.804752	2.651034	1.040863
H	-2.726464	-0.911511	-0.864842
H	-3.958532	0.311965	-1.017634
H	-1.802354	4.294595	-0.524382
H	-0.558736	3.180818	0.031185
H	-1.245406	3.001162	-1.582470
H	-2.620188	1.486852	-2.770669
H	-1.309155	0.320681	-2.563112
H	-2.871947	-0.200438	-3.189852
H	1.600823	-2.788644	0.435468
H	-0.010074	-3.483986	0.328232
H	0.826077	-2.971813	-1.137821
H	3.479200	1.461365	2.152240
H	2.008869	0.913962	2.985430
H	1.893907	2.111054	1.684593
H	4.067939	-1.727805	-2.491711
H	3.716573	-0.023578	-2.833860
H	2.409213	-1.230930	-2.867349

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	1.725133
P2	O3	1.620694
P2	O5	1.577994
P2	O7	1.472566
P2	O6	1.589476
O3	C15	1.380134
O4	C11	1.225187
O5	C17	1.435773
O6	C18	1.433354
N8	C9	1.459607
N8	C11	1.336651
N8	C10	1.455967
C9	H20	1.090894
C9	C12	1.520258
C9	H19	1.090145
C10	H22	1.092429
C10	C13	1.518405
C10	H21	1.087867
C11	C14	1.502461
C12	H24	1.089343
C12	H23	1.090791
C12	H25	1.089694
C13	H27	1.089415
C13	H28	1.090697
C13	H26	1.090281
C14	C15	1.328771
C15	C16	1.483391
C16	H29	1.092317
C16	H30	1.086923
C16	H31	1.090757
C17	H34	1.088204
C17	H32	1.088636
C17	H33	1.086466
C18	H35	1.086854
C18	H37	1.090608
C18	H36	1.089745

Solvation input


CPCM Dielectric	-0.03400321Eh
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	-1625.17688435	Eh
Nuclear Repulsion	1875.09481018	Eh
Electronic Energy	-3500.27169453	Eh
One Electron Energy	-5963.91821098	Eh
Two Electron Energy	2463.64651645	Eh
Potential Energy	-3245.28429803	Eh
Kinetic Energy	1620.10741368	Eh
Virial Ratio	2.00312910
Dispersion correction	-0.021298251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.20724	2.75236	-0.45489
y	10.45461	-11.91050	-1.45589
z	-14.95799	13.30301	-1.65498
μ [Debye]			5.72073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17688435	Eh
Final Single Point Energy	-1625.19818261
CPCM Dielectric	-0.03400321	Eh
Nuclear Repulsion	1875.09481018	Eh
Dispersion correction	-0.021298251	Eh

Report data

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