Phosphamidon_E_CONF68_octanol

Title:	Phosphamidon_E_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381129
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_CONF68_octanol
Cl	-1.901831	-2.047525	1.963617
P	1.917823	0.237315	-0.710676
O	0.430406	-0.380381	-0.706507
O	-1.146417	1.110040	1.975062
O	2.503920	0.048386	0.751562
O	2.700477	-0.865507	-1.539359
O	1.897218	1.608260	-1.249553
N	-2.326651	0.948825	0.056431
C	-2.682522	2.363611	0.116242
C	-2.915688	0.161604	-1.017631
C	-1.524911	0.459587	1.007495
C	-1.564816	3.285378	-0.345047
C	-2.479861	0.593452	-2.406588
C	-1.080878	-0.971203	0.893699
C	-0.061580	-1.358621	0.131789
C	0.538774	-2.710760	0.017114
C	2.420294	1.077620	1.748992
C	4.099465	-0.706221	-1.813422
H	-3.561541	2.501380	-0.513428
H	-2.988343	2.617929	1.132138
H	-2.676496	-0.888725	-0.866527
H	-4.002504	0.244205	-0.933254
H	-1.909702	4.319944	-0.319218
H	-0.687338	3.213982	0.296674
H	-1.254823	3.062824	-1.365957
H	-2.947345	-0.057059	-3.146845
H	-2.787617	1.614415	-2.634514
H	-1.400405	0.524083	-2.533417
H	0.597269	-3.011621	-1.029816
H	1.550436	-2.731519	0.427212
H	-0.047167	-3.454536	0.550464
H	3.109668	0.797337	2.541088
H	1.412098	1.140239	2.153470
H	2.714733	2.046271	1.346831
H	4.301237	0.245806	-2.304795
H	4.381562	-1.516325	-2.480799
H	4.687863	-0.776361	-0.898555

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	1.725444
P2	O3	1.610582
P2	O5	1.586614
P2	O7	1.473195
P2	O6	1.586026
O3	C15	1.379037
O4	C11	1.225778
O5	C17	1.435682
O6	C18	1.434451
N8	C9	1.460083
N8	C11	1.336661
N8	C10	1.456122
C9	H20	1.090985
C9	C12	1.520430
C9	H19	1.090018
C10	H22	1.093212
C10	C13	1.518433
C10	H21	1.087767
C11	C14	1.502423
C12	H24	1.089436
C12	H23	1.090844
C12	H25	1.089901
C13	H28	1.089093
C13	H26	1.090727
C13	H27	1.090426
C14	C15	1.330251
C15	C16	1.483865
C16	H30	1.091820
C16	H31	1.086734
C16	H29	1.090872
C17	H34	1.089363
C17	H32	1.086835
C17	H33	1.088110
C18	H37	1.090006
C18	H36	1.086848
C18	H35	1.090190

Solvation input


CPCM Dielectric	-0.03237089Eh
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	-1625.17762497	Eh
Nuclear Repulsion	1865.55196899	Eh
Electronic Energy	-3490.72959397	Eh
One Electron Energy	-5944.61105928	Eh
Two Electron Energy	2453.88146531	Eh
Potential Energy	-3245.27120828	Eh
Kinetic Energy	1620.09358331	Eh
Virial Ratio	2.00313812
Dispersion correction	-0.021003264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.33508	0.69768	0.36260
y	11.38918	-12.75164	-1.36246
z	-12.21938	11.12890	-1.09048
μ [Debye]			4.53049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.17762497	Eh
Final Single Point Energy	-1625.19862824
CPCM Dielectric	-0.03237089	Eh
Nuclear Repulsion	1865.55196899	Eh
Dispersion correction	-0.021003264	Eh

Report data

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