Phosphamidon_Z_CONF159_water

Title:	Phosphamidon_Z_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395869
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_CONF159_water
Cl	-0.475737	-1.236864	2.050456
P	2.683445	0.625686	-0.209197
O	1.371967	0.471337	0.712500
O	-2.810158	1.282513	1.381970
O	3.724882	-0.238686	0.605906
O	2.247111	-0.191271	-1.500626
O	3.173798	1.998369	-0.434076
N	-3.065992	-0.564416	0.094702
C	-4.507251	-0.354735	-0.001155
C	-2.462015	-1.595069	-0.747096
C	-2.339128	0.305437	0.805605
C	-4.931285	0.576265	-1.124448
C	-1.946480	-1.104464	-2.088652
C	-0.871809	0.025325	0.933583
C	0.080381	0.761690	0.366185
C	-0.160804	1.904771	-0.555098
C	3.489918	-1.607782	0.970890
C	2.941697	-0.017431	-2.746564
H	-4.967539	-1.333827	-0.133886
H	-4.864798	0.027850	0.953766
H	-1.659347	-2.091501	-0.203406
H	-3.224965	-2.356909	-0.902831
H	-4.702955	0.159561	-2.104616
H	-6.008933	0.734692	-1.077437
H	-4.448023	1.550168	-1.044395
H	-1.144772	-0.374819	-1.975248
H	-1.542853	-1.950346	-2.646131
H	-2.734425	-0.656886	-2.692399
H	0.268597	1.724403	-1.541819
H	-1.221775	2.089040	-0.696375
H	0.288274	2.814394	-0.153962
H	4.437695	-2.001089	1.326781
H	3.158511	-2.199087	0.117873
H	2.752054	-1.672733	1.768992
H	3.987945	-0.307601	-2.656744
H	2.874609	1.012904	-3.091294
H	2.452746	-0.668882	-3.464874

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	1.731300
P2	O3	1.610380
P2	O7	1.474881
P2	O5	1.579912
P2	O6	1.589212
O3	C15	1.368369
O4	C11	1.228309
O5	C17	1.436261
O6	C18	1.437022
N8	C9	1.459583
N8	C10	1.461389
N8	C11	1.338043
C9	H20	1.089075
C9	C12	1.519326
C9	H19	1.090002
C10	H22	1.089379
C10	H21	1.089183
C10	C13	1.518632
C11	C14	1.499289
C12	H23	1.089269
C12	H24	1.090245
C12	H25	1.090155
C13	H27	1.090511
C13	H28	1.088896
C13	H26	1.089944
C14	C15	1.330729
C15	C16	1.487806
C16	H29	1.091117
C16	H31	1.090869
C16	H30	1.086082
C17	H32	1.086108
C17	H34	1.088866
C17	H33	1.089546
C18	H36	1.088545
C18	H37	1.086016
C18	H35	1.089450

Solvation input


CPCM Dielectric	-0.04783150Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1625.17193850	Eh
Nuclear Repulsion	1822.13962808	Eh
Electronic Energy	-3447.31156658	Eh
One Electron Energy	-5856.72415223	Eh
Two Electron Energy	2409.41258565	Eh
Potential Energy	-3245.26969680	Eh
Kinetic Energy	1620.09775829	Eh
Virial Ratio	2.00313202
Dispersion correction	-0.019918245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.03735	16.48684	-0.55052
y	-4.11533	0.89255	-3.22277
z	-21.99852	19.14482	-2.85370
μ [Debye]			11.03062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1625.1719385	Eh
Final Single Point Energy	-1625.19185675
CPCM Dielectric	-0.0478315	Eh
Nuclear Repulsion	1822.13962808	Eh
Dispersion correction	-0.019918245	Eh

Report data

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